(1R,5R)-3-(3-chlorophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide

C19H21ClN4O — CID 162690985

IUPAC(1R,5R)-3-(3-chlorophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)[C@]13C[C@H]1CN(c1cccc(Cl)c1)C3)C2
InChIInChI=1S/C19H21ClN4O/c20-13-2-1-3-14(6-13)23-9-12-8-19(12,10-23)18(25)22-16-7-15-4-5-17(16)24(15)11-21/h1-3,6,12,15-17H,4-5,7-10H2,(H,22,25)/t12-,15-,16+,17+,19-/m0/s1
InChIKeyBDXDUPXVFJPEIS-VMRMDKAQSA-N
MW356.86 g/mol
LogP2.37
Rot. Bonds3

About (1R,5R)-3-(3-chlorophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide

(1R,5R)-3-(3-chlorophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 162690985) has the molecular formula C19H21ClN4O and a molecular weight of 356.86 g/mol. Its IUPAC name is (1R,5R)-3-(3-chlorophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1R,5R)-3-(3-chlorophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide
PubChem CID162690985
Molecular FormulaC19H21ClN4O
Molecular Weight356.86 g/mol
Exact Mass356.14
IUPAC Name(1R,5R)-3-(3-chlorophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)[C@]13C[C@H]1CN(c1cccc(Cl)c1)C3)C2
InChIInChI=1S/C19H21ClN4O/c20-13-2-1-3-14(6-13)23-9-12-8-19(12,10-23)18(25)22-16-7-15-4-5-17(16)24(15)11-21/h1-3,6,12,15-17H,4-5,7-10H2,(H,22,25)/t12-,15-,16+,17+,19-/m0/s1
InChIKeyBDXDUPXVFJPEIS-VMRMDKAQSA-N
XLogP2.37
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze (1R,5R)-3-(3-chlorophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide with MolForge

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Related Compounds

N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-3-methylpyrrolidine-3-carboxamide
CID 166027488
(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)pyrrolidine-3-carboxamide
CID 162690770
(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3-cyclopropylphenyl)pyrrolidine-3-carboxamide
CID 162690674
3-(4-chlorophenoxy)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide
CID 162690764
(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichloro-4-fluorophenyl)pyrrolidine-3-carboxamide
CID 162690895
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3,5-dichlorophenyl)pyridine-2-carboxamide
CID 162690721
1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[1-(2,3-dichlorophenyl)ethyl]urea
CID 166027575
(1R,2S,4S)-2-[2-[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-oxoethyl]-7-azabicyclo[2.2.1]heptane-7-carbonitrile
CID 167660875
5-bromo-3-chloro-N-[(1R,2R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-methylindole-2-carboxamide
CID 167589219
2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide
CID 167844904
tert-butyl N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
CID 162690713
1-(3-chlorophenyl)-3,3-dimethylpiperidine-4-carbonitrile
CID 117024535

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-(3-chlorophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1R,5R)-3-(3-chlorophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide (CID 162690985) is (1R,5R)-3-(3-chlorophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1R,5R)-3-(3-chlorophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1R,5R)-3-(3-chlorophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide is N#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)[C@]13C[C@H]1CN(c1cccc(Cl)c1)C3)C2.
What is the InChIKey of (1R,5R)-3-(3-chlorophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is BDXDUPXVFJPEIS-VMRMDKAQSA-N. The full InChI is InChI=1S/C19H21ClN4O/c20-13-2-1-3-14(6-13)23-9-12-8-19(12,10-23)18(25)22-16-7-15-4-5-17(16)24(15)11-21/h1-3,6,12,15-17H,4-5,7-10H2,(H,22,25)/t12-,15-,16+,17+,19-/m0/s1.
What are the key properties of (1R,5R)-3-(3-chlorophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide?
(1R,5R)-3-(3-chlorophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 356.86 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-(3-chlorophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 162690985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).