(2R)-1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2,3,3-trimethyl-2H-indole;(1R)-2-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-1,3,3-trimethyl-2-azaspiro[4.5]decane;1-[5-isocyano-2-methyl-3-[(5R)-2,2,4,4,5-pentamethylpyrrolidin-1-yl]phenyl]-2-methylpyridin-1-ium;(1R)-1,3,3-trimethyl-2-[2,4,6-trimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-azaspiro[4.5]decane

C104H141N9+4 — CID 157460169

IUPAC(2R)-1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2,3,3-trimethyl-2H-indole;(1R)-2-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-1,3,3-trimethyl-2-azaspiro[4.5]decane;1-[5-isocyano-2-methyl-3-[(5R)-2,2,4,4,5-pentamethylpyrrolidin-1-yl]phenyl]-2-methylpyridin-1-ium;(1R)-1,3,3-trimethyl-2-[2,4,6-trimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-azaspiro[4.5]decane
SMILESCc1c(N2c3ccccc3C(C)(C)[C@H]2C)cc(C(C)(C)C)cc1-[n+]1ccccc1C.Cc1cc(C)c(-[n+]2ccccc2C)c(C)c1N1[C@H](C)C2(CCCCC2)CC1(C)C.Cc1cc(N2[C@H](C)C3(CCCCC3)CC2(C)C)c(C)c(-[n+]2ccccc2C)c1.[C-]#[N+]c1cc(N2[C@H](C)C(C)(C)CC2(C)C)c(C)c(-[n+]2ccccc2C)c1
InChIInChI=1S/C28H35N2.C27H39N2.C26H37N2.C23H30N3/c1-19-13-11-12-16-29(19)25-17-22(27(4,5)6)18-26(20(25)2)30-21(3)28(7,8)23-14-9-10-15-24(23)30;1-19-17-20(2)25(22(4)24(19)28-16-12-9-13-21(28)3)29-23(5)27(18-26(29,6)7)14-10-8-11-15-27;1-19-16-23(27-15-11-8-12-20(27)2)21(3)24(17-19)28-22(4)26(18-25(28,5)6)13-9-7-10-14-26;1-16-11-9-10-12-25(16)20-13-19(24-8)14-21(17(20)2)26-18(3)22(4,5)15-23(26,6)7/h9-18,21H,1-8H3;9,12-13,16-17,23H,8,10-11,14-15,18H2,1-7H3;8,11-12,15-17,22H,7,9-10,13-14,18H2,1-6H3;9-14,18H,15H2,1-7H3/q4*+1/t21-;23-;22-;18-/m1111/s1
InChIKeyAKWMRSBXUZSWCT-IYJDRWCSSA-N
MW1517.33 g/mol
LogP24.97
Rot. Bonds8

About (2R)-1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2,3,3-trimethyl-2H-indole;(1R)-2-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-1,3,3-trimethyl-2-azaspiro[4.5]decane;1-[5-isocyano-2-methyl-3-[(5R)-2,2,4,4,5-pentamethylpyrrolidin-1-yl]phenyl]-2-methylpyridin-1-ium;(1R)-1,3,3-trimethyl-2-[2,4,6-trimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-azaspiro[4.5]decane

(2R)-1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2,3,3-trimethyl-2H-indole;(1R)-2-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-1,3,3-trimethyl-2-azaspiro[4.5]decane;1-[5-isocyano-2-methyl-3-[(5R)-2,2,4,4,5-pentamethylpyrrolidin-1-yl]phenyl]-2-methylpyridin-1-ium;(1R)-1,3,3-trimethyl-2-[2,4,6-trimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-azaspiro[4.5]decane (PubChem CID 157460169) has the molecular formula C104H141N9+4 and a molecular weight of 1517.33 g/mol. Its IUPAC name is (2R)-1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2,3,3-trimethyl-2H-indole;(1R)-2-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-1,3,3-trimethyl-2-azaspiro[4.5]decane;1-[5-isocyano-2-methyl-3-[(5R)-2,2,4,4,5-pentamethylpyrrolidin-1-yl]phenyl]-2-methylpyridin-1-ium;(1R)-1,3,3-trimethyl-2-[2,4,6-trimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-azaspiro[4.5]decane.

Molecular Properties

Compound Name(2R)-1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2,3,3-trimethyl-2H-indole;(1R)-2-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-1,3,3-trimethyl-2-azaspiro[4.5]decane;1-[5-isocyano-2-methyl-3-[(5R)-2,2,4,4,5-pentamethylpyrrolidin-1-yl]phenyl]-2-methylpyridin-1-ium;(1R)-1,3,3-trimethyl-2-[2,4,6-trimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-azaspiro[4.5]decane
PubChem CID157460169
Molecular FormulaC104H141N9+4
Molecular Weight1517.33 g/mol
Exact Mass1516.13
IUPAC Name(2R)-1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2,3,3-trimethyl-2H-indole;(1R)-2-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-1,3,3-trimethyl-2-azaspiro[4.5]decane;1-[5-isocyano-2-methyl-3-[(5R)-2,2,4,4,5-pentamethylpyrrolidin-1-yl]phenyl]-2-methylpyridin-1-ium;(1R)-1,3,3-trimethyl-2-[2,4,6-trimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-azaspiro[4.5]decane
SMILESCc1c(N2c3ccccc3C(C)(C)[C@H]2C)cc(C(C)(C)C)cc1-[n+]1ccccc1C.Cc1cc(C)c(-[n+]2ccccc2C)c(C)c1N1[C@H](C)C2(CCCCC2)CC1(C)C.Cc1cc(N2[C@H](C)C3(CCCCC3)CC2(C)C)c(C)c(-[n+]2ccccc2C)c1.[C-]#[N+]c1cc(N2[C@H](C)C(C)(C)CC2(C)C)c(C)c(-[n+]2ccccc2C)c1
InChIInChI=1S/C28H35N2.C27H39N2.C26H37N2.C23H30N3/c1-19-13-11-12-16-29(19)25-17-22(27(4,5)6)18-26(20(25)2)30-21(3)28(7,8)23-14-9-10-15-24(23)30;1-19-17-20(2)25(22(4)24(19)28-16-12-9-13-21(28)3)29-23(5)27(18-26(29,6)7)14-10-8-11-15-27;1-19-16-23(27-15-11-8-12-20(27)2)21(3)24(17-19)28-22(4)26(18-25(28,5)6)13-9-7-10-14-26;1-16-11-9-10-12-25(16)20-13-19(24-8)14-21(17(20)2)26-18(3)22(4,5)15-23(26,6)7/h9-18,21H,1-8H3;9,12-13,16-17,23H,8,10-11,14-15,18H2,1-7H3;8,11-12,15-17,22H,7,9-10,13-14,18H2,1-6H3;9-14,18H,15H2,1-7H3/q4*+1/t21-;23-;22-;18-/m1111/s1
InChIKeyAKWMRSBXUZSWCT-IYJDRWCSSA-N
XLogP24.97
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001517.33
LogP ≤ 524.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R)-1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2,3,3-trimethyl-2H-indole;(1R)-2-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-1,3,3-trimethyl-2-azaspiro[4.5]decane;1-[5-isocyano-2-methyl-3-[(5R)-2,2,4,4,5-pentamethylpyrrolidin-1-yl]phenyl]-2-methylpyridin-1-ium;(1R)-1,3,3-trimethyl-2-[2,4,6-trimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-azaspiro[4.5]decane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-(2-methylphenyl)spiro[2H-indole-3,1'-cyclohexane];1,3,3-trimethyl-2-(2-methylphenyl)-2-azaspiro[4.5]decane;2,3,3-trimethyl-1-(2-methylphenyl)-2H-indole;2',2',5'-trimethyl-1'-(2-methylphenyl)spiro[adamantane-2,4'-pyrrolidine]
CID 162296974
2-methyl-1-(2-methylphenyl)spiro[2H-indole-3,2'-adamantane];2-methyl-1-(2-methylphenyl)spiro[2H-indole-3,1'-cyclohexane];1,3,3-trimethyl-2-(2-methylphenyl)-2-azaspiro[4.5]decane;2,3,3-trimethyl-1-(2-methylphenyl)-2H-indole;2',2',5'-trimethyl-1'-(2-methylphenyl)spiro[adamantane-2,4'-pyrrolidine]
CID 162296973
1-[2,5-dimethyl-3-[(2R)-2-methyl-3-propan-2-yl-2H-imidazol-1-yl]phenyl]-2-methylpyridin-1-ium
CID 162226629
(2R)-1-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-methyl-3-propan-2-yl-2H-benzimidazole
CID 157103761
2-methyl-1-(2-methylphenyl)spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclohexane];2-methyl-1-(2-methylphenyl)spiro[2H-pyrrolo[2,3-b]pyridine-3,4'-tetracyclo[5.3.1.03,9.05,9]undecane];2,2,4,4,5-pentamethyl-1-(3-methyldibenzofuran-4-yl)pyrrolidine;1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane;2,3,3-trimethyl-1-(2-methylphenyl)-2H-pyrrolo[2,3-b]pyridine
CID 162296903
2,7-dimethyl-8-[2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazo[4,5-b]pyrazin-1-yl]-[1]benzofuro[2,3-b]pyridine;2-methyl-1-(2-methylphenyl)spiro[2H-indole-3,1'-cyclohexane];2,2,4,4,5-pentamethyl-1-(2-methylphenyl)pyrrolidine;1,3,3-trimethyl-2-(2-methylphenyl)-2-azaspiro[4.5]decane;2,3,3-trimethyl-1-(2-methylphenyl)-2H-indole;2',2',5'-trimethyl-1'-(2-methylphenyl)spiro[adamantane-2,4'-pyrrolidine]
CID 162296947
6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methyl-4H-imidazo[1,2-a]indole;2-methyl-1-(7-methyl-4H-imidazo[1,2-a]indol-6-yl)spiro[2H-indole-3,1'-cyclohexane];2-methyl-1-(7-methyl-4H-imidazo[1,2-a]indol-6-yl)spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclohexane];3-methyl-2-(2-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl)-11H-indolo[1,2-a]benzimidazole;3-methyl-2-(2-methylspiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-1-yl)-11H-indolo[1,2-a]benzimidazole;7-methyl-6-(1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl)-4H-imidazo[1,2-a]indole
CID 162285339
(2R)-3-tert-butyl-2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazine;(2R)-1-tert-butyl-2-methyl-3-phenyl-2H-imidazo[4,5-b]pyridine;(2S)-3-tert-butyl-2-methyl-1-phenyl-2H-imidazo[4,5-b]pyridine;(5S)-1-tert-butyl-2,2,4,4,5-pentamethylpyrrolidine;(1S)-2-tert-butyl-1,3,3-trimethyl-2-azaspiro[4.5]decane;(2R)-3,5-ditert-butyl-2-methyl-1-phenyl-2H-benzimidazole;methane
CID 157498133
(5S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4,5-pentamethylpyrrolidine
CID 155647792
1-tert-butyl-2,3,3-trimethyl-2H-indole
CID 162296328
19-(4-tert-butyl-2,6-dimethylphenyl)-7,12,16-trimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene
CID 164842361
(1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane
CID 158953609

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2,3,3-trimethyl-2H-indole;(1R)-2-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-1,3,3-trimethyl-2-azaspiro[4.5]decane;1-[5-isocyano-2-methyl-3-[(5R)-2,2,4,4,5-pentamethylpyrrolidin-1-yl]phenyl]-2-methylpyridin-1-ium;(1R)-1,3,3-trimethyl-2-[2,4,6-trimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-azaspiro[4.5]decane?
The IUPAC name of (2R)-1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2,3,3-trimethyl-2H-indole;(1R)-2-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-1,3,3-trimethyl-2-azaspiro[4.5]decane;1-[5-isocyano-2-methyl-3-[(5R)-2,2,4,4,5-pentamethylpyrrolidin-1-yl]phenyl]-2-methylpyridin-1-ium;(1R)-1,3,3-trimethyl-2-[2,4,6-trimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-azaspiro[4.5]decane (CID 157460169) is (2R)-1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2,3,3-trimethyl-2H-indole;(1R)-2-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-1,3,3-trimethyl-2-azaspiro[4.5]decane;1-[5-isocyano-2-methyl-3-[(5R)-2,2,4,4,5-pentamethylpyrrolidin-1-yl]phenyl]-2-methylpyridin-1-ium;(1R)-1,3,3-trimethyl-2-[2,4,6-trimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-azaspiro[4.5]decane.
What is the SMILES notation for (2R)-1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2,3,3-trimethyl-2H-indole;(1R)-2-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-1,3,3-trimethyl-2-azaspiro[4.5]decane;1-[5-isocyano-2-methyl-3-[(5R)-2,2,4,4,5-pentamethylpyrrolidin-1-yl]phenyl]-2-methylpyridin-1-ium;(1R)-1,3,3-trimethyl-2-[2,4,6-trimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-azaspiro[4.5]decane?
The canonical SMILES for (2R)-1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2,3,3-trimethyl-2H-indole;(1R)-2-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-1,3,3-trimethyl-2-azaspiro[4.5]decane;1-[5-isocyano-2-methyl-3-[(5R)-2,2,4,4,5-pentamethylpyrrolidin-1-yl]phenyl]-2-methylpyridin-1-ium;(1R)-1,3,3-trimethyl-2-[2,4,6-trimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-azaspiro[4.5]decane is Cc1c(N2c3ccccc3C(C)(C)[C@H]2C)cc(C(C)(C)C)cc1-[n+]1ccccc1C.Cc1cc(C)c(-[n+]2ccccc2C)c(C)c1N1[C@H](C)C2(CCCCC2)CC1(C)C.Cc1cc(N2[C@H](C)C3(CCCCC3)CC2(C)C)c(C)c(-[n+]2ccccc2C)c1.[C-]#[N+]c1cc(N2[C@H](C)C(C)(C)CC2(C)C)c(C)c(-[n+]2ccccc2C)c1.
What is the InChIKey of (2R)-1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2,3,3-trimethyl-2H-indole;(1R)-2-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-1,3,3-trimethyl-2-azaspiro[4.5]decane;1-[5-isocyano-2-methyl-3-[(5R)-2,2,4,4,5-pentamethylpyrrolidin-1-yl]phenyl]-2-methylpyridin-1-ium;(1R)-1,3,3-trimethyl-2-[2,4,6-trimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-azaspiro[4.5]decane?
The InChIKey is AKWMRSBXUZSWCT-IYJDRWCSSA-N. The full InChI is InChI=1S/C28H35N2.C27H39N2.C26H37N2.C23H30N3/c1-19-13-11-12-16-29(19)25-17-22(27(4,5)6)18-26(20(25)2)30-21(3)28(7,8)23-14-9-10-15-24(23)30;1-19-17-20(2)25(22(4)24(19)28-16-12-9-13-21(28)3)29-23(5)27(18-26(29,6)7)14-10-8-11-15-27;1-19-16-23(27-15-11-8-12-20(27)2)21(3)24(17-19)28-22(4)26(18-25(28,5)6)13-9-7-10-14-26;1-16-11-9-10-12-25(16)20-13-19(24-8)14-21(17(20)2)26-18(3)22(4,5)15-23(26,6)7/h9-18,21H,1-8H3;9,12-13,16-17,23H,8,10-11,14-15,18H2,1-7H3;8,11-12,15-17,22H,7,9-10,13-14,18H2,1-6H3;9-14,18H,15H2,1-7H3/q4*+1/t21-;23-;22-;18-/m1111/s1.
What are the key properties of (2R)-1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2,3,3-trimethyl-2H-indole;(1R)-2-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-1,3,3-trimethyl-2-azaspiro[4.5]decane;1-[5-isocyano-2-methyl-3-[(5R)-2,2,4,4,5-pentamethylpyrrolidin-1-yl]phenyl]-2-methylpyridin-1-ium;(1R)-1,3,3-trimethyl-2-[2,4,6-trimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-azaspiro[4.5]decane?
(2R)-1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2,3,3-trimethyl-2H-indole;(1R)-2-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-1,3,3-trimethyl-2-azaspiro[4.5]decane;1-[5-isocyano-2-methyl-3-[(5R)-2,2,4,4,5-pentamethylpyrrolidin-1-yl]phenyl]-2-methylpyridin-1-ium;(1R)-1,3,3-trimethyl-2-[2,4,6-trimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-azaspiro[4.5]decane has a molecular weight of 1517.33 g/mol, XLogP of 24.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2,3,3-trimethyl-2H-indole;(1R)-2-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-1,3,3-trimethyl-2-azaspiro[4.5]decane;1-[5-isocyano-2-methyl-3-[(5R)-2,2,4,4,5-pentamethylpyrrolidin-1-yl]phenyl]-2-methylpyridin-1-ium;(1R)-1,3,3-trimethyl-2-[2,4,6-trimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-azaspiro[4.5]decane is sourced from PubChem (CID 157460169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).