tert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 4-chlorocyclohexane-1-carboxylate

C69H105ClN10O11 — CID 159896112

IUPACtert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 4-chlorocyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCN(c1ccc(C(=O)Nc3ccccc3N)cn1)CC2.CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.COC(=O)C1CCC(Cl)CC1.COC(=O)c1ccc(N2CCC3(CCN(C(=O)OC(C)(C)C)CC3)CC2)nc1
InChIInChI=1S/C26H35N5O3.C21H31N3O4.C14H26N2O2.C8H13ClO2/c1-25(2,3)34-24(33)31-16-12-26(13-17-31)10-14-30(15-11-26)22-9-8-19(18-28-22)23(32)29-21-7-5-4-6-20(21)27;1-20(2,3)28-19(26)24-13-9-21(10-14-24)7-11-23(12-8-21)17-6-5-16(15-22-17)18(25)27-4;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;1-11-8(10)6-2-4-7(9)5-3-6/h4-9,18H,10-17,27H2,1-3H3,(H,29,32);5-6,15H,7-14H2,1-4H3;15H,4-11H2,1-3H3;6-7H,2-5H2,1H3
InChIKeyNVJBTMOXKUXTMN-UHFFFAOYSA-N
MW1286.11 g/mol
LogP12.36
Rot. Bonds6

About tert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 4-chlorocyclohexane-1-carboxylate

tert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 4-chlorocyclohexane-1-carboxylate (PubChem CID 159896112) has the molecular formula C69H105ClN10O11 and a molecular weight of 1286.11 g/mol. Its IUPAC name is tert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 4-chlorocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 4-chlorocyclohexane-1-carboxylate
PubChem CID159896112
Molecular FormulaC69H105ClN10O11
Molecular Weight1286.11 g/mol
Exact Mass1284.77
IUPAC Nametert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 4-chlorocyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCN(c1ccc(C(=O)Nc3ccccc3N)cn1)CC2.CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.COC(=O)C1CCC(Cl)CC1.COC(=O)c1ccc(N2CCC3(CCN(C(=O)OC(C)(C)C)CC3)CC2)nc1
InChIInChI=1S/C26H35N5O3.C21H31N3O4.C14H26N2O2.C8H13ClO2/c1-25(2,3)34-24(33)31-16-12-26(13-17-31)10-14-30(15-11-26)22-9-8-19(18-28-22)23(32)29-21-7-5-4-6-20(21)27;1-20(2,3)28-19(26)24-13-9-21(10-14-24)7-11-23(12-8-21)17-6-5-16(15-22-17)18(25)27-4;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;1-11-8(10)6-2-4-7(9)5-3-6/h4-9,18H,10-17,27H2,1-3H3,(H,29,32);5-6,15H,7-14H2,1-4H3;15H,4-11H2,1-3H3;6-7H,2-5H2,1H3
InChIKeyNVJBTMOXKUXTMN-UHFFFAOYSA-N
XLogP12.36
TPSA240.63 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001286.11
LogP ≤ 512.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 4-chlorocyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 4-chlorocyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 4-chlorocyclohexane-1-carboxylate (CID 159896112) is tert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 4-chlorocyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 4-chlorocyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 4-chlorocyclohexane-1-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CCN(c1ccc(C(=O)Nc3ccccc3N)cn1)CC2.CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.COC(=O)C1CCC(Cl)CC1.COC(=O)c1ccc(N2CCC3(CCN(C(=O)OC(C)(C)C)CC3)CC2)nc1.
What is the InChIKey of tert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 4-chlorocyclohexane-1-carboxylate?
The InChIKey is NVJBTMOXKUXTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3.C21H31N3O4.C14H26N2O2.C8H13ClO2/c1-25(2,3)34-24(33)31-16-12-26(13-17-31)10-14-30(15-11-26)22-9-8-19(18-28-22)23(32)29-21-7-5-4-6-20(21)27;1-20(2,3)28-19(26)24-13-9-21(10-14-24)7-11-23(12-8-21)17-6-5-16(15-22-17)18(25)27-4;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;1-11-8(10)6-2-4-7(9)5-3-6/h4-9,18H,10-17,27H2,1-3H3,(H,29,32);5-6,15H,7-14H2,1-4H3;15H,4-11H2,1-3H3;6-7H,2-5H2,1H3.
What are the key properties of tert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 4-chlorocyclohexane-1-carboxylate?
tert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 4-chlorocyclohexane-1-carboxylate has a molecular weight of 1286.11 g/mol, XLogP of 12.36, 6 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 4-chlorocyclohexane-1-carboxylate is sourced from PubChem (CID 159896112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).