(1S,2S,8R,9R)-N-benzyl-11-(5-cyano-2-pyridinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

C25H27N5O2 — CID 171992027

IUPAC(1S,2S,8R,9R)-N-benzyl-11-(5-cyano-2-pyridinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESN#Cc1ccc(N2C[C@@H]3C[C@H](C2)[C@H](C(=O)NCc2ccccc2)N2C(=O)CCC[C@@H]32)nc1
InChIInChI=1S/C25H27N5O2/c26-12-18-9-10-22(27-14-18)29-15-19-11-20(16-29)24(30-21(19)7-4-8-23(30)31)25(32)28-13-17-5-2-1-3-6-17/h1-3,5-6,9-10,14,19-21,24H,4,7-8,11,13,15-16H2,(H,28,32)/t19-,20+,21-,24+/m0/s1
InChIKeyYGCQTIUKJBYTBA-SEDAZVQISA-N
MW429.52 g/mol
LogP2.48
Rot. Bonds4

About (1S,2S,8R,9R)-N-benzyl-11-(5-cyano-2-pyridinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

(1S,2S,8R,9R)-N-benzyl-11-(5-cyano-2-pyridinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (PubChem CID 171992027) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is (1S,2S,8R,9R)-N-benzyl-11-(5-cyano-2-pyridinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.

Molecular Properties

Compound Name(1S,2S,8R,9R)-N-benzyl-11-(5-cyano-2-pyridinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
PubChem CID171992027
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name(1S,2S,8R,9R)-N-benzyl-11-(5-cyano-2-pyridinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESN#Cc1ccc(N2C[C@@H]3C[C@H](C2)[C@H](C(=O)NCc2ccccc2)N2C(=O)CCC[C@@H]32)nc1
InChIInChI=1S/C25H27N5O2/c26-12-18-9-10-22(27-14-18)29-15-19-11-20(16-29)24(30-21(19)7-4-8-23(30)31)25(32)28-13-17-5-2-1-3-6-17/h1-3,5-6,9-10,14,19-21,24H,4,7-8,11,13,15-16H2,(H,28,32)/t19-,20+,21-,24+/m0/s1
InChIKeyYGCQTIUKJBYTBA-SEDAZVQISA-N
XLogP2.48
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2S,8R,9R)-N-benzyl-11-(5-cyano-2-pyridinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,8R,9S)-11-(2-methylpyrimidin-4-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171388169
(1S,2S,8R,9R)-6-oxo-N-[(1S)-1-phenylethyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171992229
(1R,2S,8R,9S)-11-(6-methylpyrazin-2-yl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171386931
(1R,2S,8R,9S)-N-(2-methoxyethyl)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171388147
(1R,2S,8R,9S)-11-benzyl-N-[2-(1H-imidazol-2-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171908673
(1R,2S,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171386003
(1R,2S,8S,9S)-8-benzyl-11-quinoxalin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164693519
(1R,2S,8S,9S)-8-benzyl-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163307049
(1R,2S,8R,9S)-11-(5-chloro-2-pyridinyl)-8-(morpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171911993
6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-N-(2-phenylethyl)pyridine-3-carboxamide
CID 134804109
(1S,2S,8R,9R)-6-oxo-11-(pyridin-4-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171992305
6-[(3aS,6aR)-4-oxo-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
CID 124784298

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8R,9R)-N-benzyl-11-(5-cyano-2-pyridinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The IUPAC name of (1S,2S,8R,9R)-N-benzyl-11-(5-cyano-2-pyridinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (CID 171992027) is (1S,2S,8R,9R)-N-benzyl-11-(5-cyano-2-pyridinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.
What is the SMILES notation for (1S,2S,8R,9R)-N-benzyl-11-(5-cyano-2-pyridinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The canonical SMILES for (1S,2S,8R,9R)-N-benzyl-11-(5-cyano-2-pyridinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is N#Cc1ccc(N2C[C@@H]3C[C@H](C2)[C@H](C(=O)NCc2ccccc2)N2C(=O)CCC[C@@H]32)nc1.
What is the InChIKey of (1S,2S,8R,9R)-N-benzyl-11-(5-cyano-2-pyridinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The InChIKey is YGCQTIUKJBYTBA-SEDAZVQISA-N. The full InChI is InChI=1S/C25H27N5O2/c26-12-18-9-10-22(27-14-18)29-15-19-11-20(16-29)24(30-21(19)7-4-8-23(30)31)25(32)28-13-17-5-2-1-3-6-17/h1-3,5-6,9-10,14,19-21,24H,4,7-8,11,13,15-16H2,(H,28,32)/t19-,20+,21-,24+/m0/s1.
What are the key properties of (1S,2S,8R,9R)-N-benzyl-11-(5-cyano-2-pyridinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
(1S,2S,8R,9R)-N-benzyl-11-(5-cyano-2-pyridinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8R,9R)-N-benzyl-11-(5-cyano-2-pyridinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is sourced from PubChem (CID 171992027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).