(1S,6R)-N-[3-(3-chlorophenyl)phenyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

C21H24ClN3O — CID 74239637

IUPAC(1S,6R)-N-[3-(3-chlorophenyl)phenyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
SMILESCN1CC[C@H]2CC[C@@H](C1)N2C(=O)Nc1cccc(-c2cccc(Cl)c2)c1
InChIInChI=1S/C21H24ClN3O/c1-24-11-10-19-8-9-20(14-24)25(19)21(26)23-18-7-3-5-16(13-18)15-4-2-6-17(22)12-15/h2-7,12-13,19-20H,8-11,14H2,1H3,(H,23,26)/t19-,20+/m1/s1
InChIKeyHDBCUUYPOGAHLU-UXHICEINSA-N
MW369.90 g/mol
LogP4.71
Rot. Bonds2

About (1S,6R)-N-[3-(3-chlorophenyl)phenyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

(1S,6R)-N-[3-(3-chlorophenyl)phenyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide (PubChem CID 74239637) has the molecular formula C21H24ClN3O and a molecular weight of 369.90 g/mol. Its IUPAC name is (1S,6R)-N-[3-(3-chlorophenyl)phenyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide.

Molecular Properties

Compound Name(1S,6R)-N-[3-(3-chlorophenyl)phenyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
PubChem CID74239637
Molecular FormulaC21H24ClN3O
Molecular Weight369.90 g/mol
Exact Mass369.16
IUPAC Name(1S,6R)-N-[3-(3-chlorophenyl)phenyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
SMILESCN1CC[C@H]2CC[C@@H](C1)N2C(=O)Nc1cccc(-c2cccc(Cl)c2)c1
InChIInChI=1S/C21H24ClN3O/c1-24-11-10-19-8-9-20(14-24)25(19)21(26)23-18-7-3-5-16(13-18)15-4-2-6-17(22)12-15/h2-7,12-13,19-20H,8-11,14H2,1H3,(H,23,26)/t19-,20+/m1/s1
InChIKeyHDBCUUYPOGAHLU-UXHICEINSA-N
XLogP4.71
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,6R)-N-[3-(3-chlorophenyl)phenyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide with MolForge

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Related Compounds

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2-[1-[(3-chlorophenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 53214090

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-N-[3-(3-chlorophenyl)phenyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide?
The IUPAC name of (1S,6R)-N-[3-(3-chlorophenyl)phenyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide (CID 74239637) is (1S,6R)-N-[3-(3-chlorophenyl)phenyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide.
What is the SMILES notation for (1S,6R)-N-[3-(3-chlorophenyl)phenyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide?
The canonical SMILES for (1S,6R)-N-[3-(3-chlorophenyl)phenyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide is CN1CC[C@H]2CC[C@@H](C1)N2C(=O)Nc1cccc(-c2cccc(Cl)c2)c1.
What is the InChIKey of (1S,6R)-N-[3-(3-chlorophenyl)phenyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide?
The InChIKey is HDBCUUYPOGAHLU-UXHICEINSA-N. The full InChI is InChI=1S/C21H24ClN3O/c1-24-11-10-19-8-9-20(14-24)25(19)21(26)23-18-7-3-5-16(13-18)15-4-2-6-17(22)12-15/h2-7,12-13,19-20H,8-11,14H2,1H3,(H,23,26)/t19-,20+/m1/s1.
What are the key properties of (1S,6R)-N-[3-(3-chlorophenyl)phenyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide?
(1S,6R)-N-[3-(3-chlorophenyl)phenyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide has a molecular weight of 369.90 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-N-[3-(3-chlorophenyl)phenyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide is sourced from PubChem (CID 74239637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).