(2S,8aS)-N-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine-2-carboxamide

C29H36ClN3O2 — CID 98878065

IUPAC(2S,8aS)-N-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine-2-carboxamide
SMILESCN(C(=O)c1ccc(Cl)cc1)C1CCC(c2ccc(NC(=O)[C@H]3C[C@@H]4CCCCN4C3)cc2)CC1
InChIInChI=1S/C29H36ClN3O2/c1-32(29(35)22-5-11-24(30)12-6-22)26-15-9-21(10-16-26)20-7-13-25(14-8-20)31-28(34)23-18-27-4-2-3-17-33(27)19-23/h5-8,11-14,21,23,26-27H,2-4,9-10,15-19H2,1H3,(H,31,34)/t21?,23-,26?,27-/m0/s1
InChIKeyCJFCBDMYNMAAQG-BTHRSFHESA-N
MW494.08 g/mol
LogP5.95
Rot. Bonds5

About (2S,8aS)-N-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine-2-carboxamide

(2S,8aS)-N-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine-2-carboxamide (PubChem CID 98878065) has the molecular formula C29H36ClN3O2 and a molecular weight of 494.08 g/mol. Its IUPAC name is (2S,8aS)-N-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine-2-carboxamide.

Molecular Properties

Compound Name(2S,8aS)-N-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine-2-carboxamide
PubChem CID98878065
Molecular FormulaC29H36ClN3O2
Molecular Weight494.08 g/mol
Exact Mass493.25
IUPAC Name(2S,8aS)-N-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine-2-carboxamide
SMILESCN(C(=O)c1ccc(Cl)cc1)C1CCC(c2ccc(NC(=O)[C@H]3C[C@@H]4CCCCN4C3)cc2)CC1
InChIInChI=1S/C29H36ClN3O2/c1-32(29(35)22-5-11-24(30)12-6-22)26-15-9-21(10-16-26)20-7-13-25(14-8-20)31-28(34)23-18-27-4-2-3-17-33(27)19-23/h5-8,11-14,21,23,26-27H,2-4,9-10,15-19H2,1H3,(H,31,34)/t21?,23-,26?,27-/m0/s1
InChIKeyCJFCBDMYNMAAQG-BTHRSFHESA-N
XLogP5.95
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.08
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,8aS)-N-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine-2-carboxamide?
The IUPAC name of (2S,8aS)-N-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine-2-carboxamide (CID 98878065) is (2S,8aS)-N-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine-2-carboxamide.
What is the SMILES notation for (2S,8aS)-N-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine-2-carboxamide?
The canonical SMILES for (2S,8aS)-N-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine-2-carboxamide is CN(C(=O)c1ccc(Cl)cc1)C1CCC(c2ccc(NC(=O)[C@H]3C[C@@H]4CCCCN4C3)cc2)CC1.
What is the InChIKey of (2S,8aS)-N-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine-2-carboxamide?
The InChIKey is CJFCBDMYNMAAQG-BTHRSFHESA-N. The full InChI is InChI=1S/C29H36ClN3O2/c1-32(29(35)22-5-11-24(30)12-6-22)26-15-9-21(10-16-26)20-7-13-25(14-8-20)31-28(34)23-18-27-4-2-3-17-33(27)19-23/h5-8,11-14,21,23,26-27H,2-4,9-10,15-19H2,1H3,(H,31,34)/t21?,23-,26?,27-/m0/s1.
What are the key properties of (2S,8aS)-N-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine-2-carboxamide?
(2S,8aS)-N-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine-2-carboxamide has a molecular weight of 494.08 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8aS)-N-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine-2-carboxamide is sourced from PubChem (CID 98878065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).