(1R,5S)-8-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)-8-azabicyclo[3.2.1]octane-3-carboxamide

C32H33ClN4O2 — CID 164619107

IUPAC(1R,5S)-8-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESCN(CCc1ccncc1)C(=O)C1C[C@H]2CC[C@@H](C1)N2C(=O)c1cc2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C32H33ClN4O2/c1-35(17-14-22-12-15-34-16-13-22)31(38)25-18-27-10-11-28(19-25)37(27)32(39)30-20-24-4-2-3-5-29(24)36(30)21-23-6-8-26(33)9-7-23/h2-9,12-13,15-16,20,25,27-28H,10-11,14,17-19,21H2,1H3/t25?,27-,28+
InChIKeyNWPQSKDBRZWMQS-VAFPTSFZSA-N
MW541.10 g/mol
LogP5.82
Rot. Bonds7

About (1R,5S)-8-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)-8-azabicyclo[3.2.1]octane-3-carboxamide

(1R,5S)-8-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)-8-azabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 164619107) has the molecular formula C32H33ClN4O2 and a molecular weight of 541.10 g/mol. Its IUPAC name is (1R,5S)-8-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)-8-azabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound Name(1R,5S)-8-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)-8-azabicyclo[3.2.1]octane-3-carboxamide
PubChem CID164619107
Molecular FormulaC32H33ClN4O2
Molecular Weight541.10 g/mol
Exact Mass540.23
IUPAC Name(1R,5S)-8-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESCN(CCc1ccncc1)C(=O)C1C[C@H]2CC[C@@H](C1)N2C(=O)c1cc2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C32H33ClN4O2/c1-35(17-14-22-12-15-34-16-13-22)31(38)25-18-27-10-11-28(19-25)37(27)32(39)30-20-24-4-2-3-5-29(24)36(30)21-23-6-8-26(33)9-7-23/h2-9,12-13,15-16,20,25,27-28H,10-11,14,17-19,21H2,1H3/t25?,27-,28+
InChIKeyNWPQSKDBRZWMQS-VAFPTSFZSA-N
XLogP5.82
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.10
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,5S)-8-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)-8-azabicyclo[3.2.1]octane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)-8-azabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of (1R,5S)-8-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)-8-azabicyclo[3.2.1]octane-3-carboxamide (CID 164619107) is (1R,5S)-8-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)-8-azabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for (1R,5S)-8-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)-8-azabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for (1R,5S)-8-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)-8-azabicyclo[3.2.1]octane-3-carboxamide is CN(CCc1ccncc1)C(=O)C1C[C@H]2CC[C@@H](C1)N2C(=O)c1cc2ccccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of (1R,5S)-8-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)-8-azabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is NWPQSKDBRZWMQS-VAFPTSFZSA-N. The full InChI is InChI=1S/C32H33ClN4O2/c1-35(17-14-22-12-15-34-16-13-22)31(38)25-18-27-10-11-28(19-25)37(27)32(39)30-20-24-4-2-3-5-29(24)36(30)21-23-6-8-26(33)9-7-23/h2-9,12-13,15-16,20,25,27-28H,10-11,14,17-19,21H2,1H3/t25?,27-,28+.
What are the key properties of (1R,5S)-8-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)-8-azabicyclo[3.2.1]octane-3-carboxamide?
(1R,5S)-8-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)-8-azabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 541.10 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)-8-azabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 164619107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).