N-[1-(1-adamantyl)ethyl]-1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;1-[(4-methylphenyl)methyl]-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

C78H113N9O5 — CID 158152017

IUPACN-[1-(1-adamantyl)ethyl]-1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;1-[(4-methylphenyl)methyl]-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCC(NC(=O)c1nn(CC2CCCCC2)c2c1CCCC2)C12CC3CC(CC(C3)C1)C2.CCOC(=O)[C@H]1C2CCC(C2)[C@H]1NC(=O)c1nn(CC2CCCCC2)c2c1CCCC2.Cc1ccc(Cn2nc(C(=O)NC3C4(C)CCC(C4)C3(C)C)c3c2CCCC3)cc1
InChIInChI=1S/C27H41N3O.C26H35N3O.C25H37N3O3/c1-18(27-14-20-11-21(15-27)13-22(12-20)16-27)28-26(31)25-23-9-5-6-10-24(23)30(29-25)17-19-7-3-2-4-8-19;1-17-9-11-18(12-10-17)16-29-21-8-6-5-7-20(21)22(28-29)23(30)27-24-25(2,3)19-13-14-26(24,4)15-19;1-2-31-25(30)21-17-12-13-18(14-17)22(21)26-24(29)23-19-10-6-7-11-20(19)28(27-23)15-16-8-4-3-5-9-16/h18-22H,2-17H2,1H3,(H,28,31);9-12,19,24H,5-8,13-16H2,1-4H3,(H,27,30);16-18,21-22H,2-15H2,1H3,(H,26,29)/t;;17?,18?,21-,22+/m..0/s1
InChIKeyFVFMIXREENOGQP-IGDZCOGNSA-N
MW1256.82 g/mol
LogP14.79
Rot. Bonds15

About N-[1-(1-adamantyl)ethyl]-1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;1-[(4-methylphenyl)methyl]-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

N-[1-(1-adamantyl)ethyl]-1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;1-[(4-methylphenyl)methyl]-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 158152017) has the molecular formula C78H113N9O5 and a molecular weight of 1256.82 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;1-[(4-methylphenyl)methyl]-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;1-[(4-methylphenyl)methyl]-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID158152017
Molecular FormulaC78H113N9O5
Molecular Weight1256.82 g/mol
Exact Mass1255.89
IUPAC NameN-[1-(1-adamantyl)ethyl]-1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;1-[(4-methylphenyl)methyl]-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCC(NC(=O)c1nn(CC2CCCCC2)c2c1CCCC2)C12CC3CC(CC(C3)C1)C2.CCOC(=O)[C@H]1C2CCC(C2)[C@H]1NC(=O)c1nn(CC2CCCCC2)c2c1CCCC2.Cc1ccc(Cn2nc(C(=O)NC3C4(C)CCC(C4)C3(C)C)c3c2CCCC3)cc1
InChIInChI=1S/C27H41N3O.C26H35N3O.C25H37N3O3/c1-18(27-14-20-11-21(15-27)13-22(12-20)16-27)28-26(31)25-23-9-5-6-10-24(23)30(29-25)17-19-7-3-2-4-8-19;1-17-9-11-18(12-10-17)16-29-21-8-6-5-7-20(21)22(28-29)23(30)27-24-25(2,3)19-13-14-26(24,4)15-19;1-2-31-25(30)21-17-12-13-18(14-17)22(21)26-24(29)23-19-10-6-7-11-20(19)28(27-23)15-16-8-4-3-5-9-16/h18-22H,2-17H2,1H3,(H,28,31);9-12,19,24H,5-8,13-16H2,1-4H3,(H,27,30);16-18,21-22H,2-15H2,1H3,(H,26,29)/t;;17?,18?,21-,22+/m..0/s1
InChIKeyFVFMIXREENOGQP-IGDZCOGNSA-N
XLogP14.79
TPSA167.06 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001256.82
LogP ≤ 514.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[1-(1-adamantyl)ethyl]-1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;1-[(4-methylphenyl)methyl]-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;1-[(4-methylphenyl)methyl]-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;1-[(4-methylphenyl)methyl]-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 158152017) is N-[1-(1-adamantyl)ethyl]-1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;1-[(4-methylphenyl)methyl]-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;1-[(4-methylphenyl)methyl]-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;1-[(4-methylphenyl)methyl]-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is CC(NC(=O)c1nn(CC2CCCCC2)c2c1CCCC2)C12CC3CC(CC(C3)C1)C2.CCOC(=O)[C@H]1C2CCC(C2)[C@H]1NC(=O)c1nn(CC2CCCCC2)c2c1CCCC2.Cc1ccc(Cn2nc(C(=O)NC3C4(C)CCC(C4)C3(C)C)c3c2CCCC3)cc1.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;1-[(4-methylphenyl)methyl]-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is FVFMIXREENOGQP-IGDZCOGNSA-N. The full InChI is InChI=1S/C27H41N3O.C26H35N3O.C25H37N3O3/c1-18(27-14-20-11-21(15-27)13-22(12-20)16-27)28-26(31)25-23-9-5-6-10-24(23)30(29-25)17-19-7-3-2-4-8-19;1-17-9-11-18(12-10-17)16-29-21-8-6-5-7-20(21)22(28-29)23(30)27-24-25(2,3)19-13-14-26(24,4)15-19;1-2-31-25(30)21-17-12-13-18(14-17)22(21)26-24(29)23-19-10-6-7-11-20(19)28(27-23)15-16-8-4-3-5-9-16/h18-22H,2-17H2,1H3,(H,28,31);9-12,19,24H,5-8,13-16H2,1-4H3,(H,27,30);16-18,21-22H,2-15H2,1H3,(H,26,29)/t;;17?,18?,21-,22+/m..0/s1.
What are the key properties of N-[1-(1-adamantyl)ethyl]-1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;1-[(4-methylphenyl)methyl]-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
N-[1-(1-adamantyl)ethyl]-1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;1-[(4-methylphenyl)methyl]-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 1256.82 g/mol, XLogP of 14.79, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;1-[(4-methylphenyl)methyl]-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 158152017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).