6-[(4aS,8aR)-2-oxo-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-3-carbonitrile

C21H23N5O — CID 70710877

IUPAC6-[(4aS,8aR)-2-oxo-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CC[C@@H]3[C@@H](CCC(=O)N3CCc3ccccn3)C2)nc1
InChIInChI=1S/C21H23N5O/c22-13-16-4-6-20(24-14-16)25-11-9-19-17(15-25)5-7-21(27)26(19)12-8-18-3-1-2-10-23-18/h1-4,6,10,14,17,19H,5,7-9,11-12,15H2/t17-,19+/m0/s1
InChIKeyVETXWIJRZBLMGN-PKOBYXMFSA-N
MW361.45 g/mol
LogP2.41
Rot. Bonds4

About 6-[(4aS,8aR)-2-oxo-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-3-carbonitrile

6-[(4aS,8aR)-2-oxo-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-3-carbonitrile (PubChem CID 70710877) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 6-[(4aS,8aR)-2-oxo-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(4aS,8aR)-2-oxo-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-3-carbonitrile
PubChem CID70710877
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name6-[(4aS,8aR)-2-oxo-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CC[C@@H]3[C@@H](CCC(=O)N3CCc3ccccn3)C2)nc1
InChIInChI=1S/C21H23N5O/c22-13-16-4-6-20(24-14-16)25-11-9-19-17(15-25)5-7-21(27)26(19)12-8-18-3-1-2-10-23-18/h1-4,6,10,14,17,19H,5,7-9,11-12,15H2/t17-,19+/m0/s1
InChIKeyVETXWIJRZBLMGN-PKOBYXMFSA-N
XLogP2.41
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[(4aS,8aR)-2-oxo-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

(4aS,8aR)-6-(6-oxo-1H-pyrazine-3-carbonyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70733695
6-(5-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-3-carbonitrile
CID 163351951
(4aS,8aR)-1-(2-methylpropyl)-6-pyridin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70715897
(4aR,8aS)-6-[2-(2-fluorophenyl)acetyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133118241
(4aS,8aR)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885462
(4aS,8aR)-6-(3-hydroxybenzoyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70710494
(4aS,8aR)-6-[(4-methoxy-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70732395
6-[(3R)-3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 95722474
6-[3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 56908017
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(3-pyridin-2-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56901675
6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile
CID 56880544
(4aR,8aS)-1-[2-(1H-imidazol-5-yl)ethyl]-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133135271

Frequently Asked Questions

What is the IUPAC name of 6-[(4aS,8aR)-2-oxo-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(4aS,8aR)-2-oxo-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-3-carbonitrile (CID 70710877) is 6-[(4aS,8aR)-2-oxo-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(4aS,8aR)-2-oxo-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(4aS,8aR)-2-oxo-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CC[C@@H]3[C@@H](CCC(=O)N3CCc3ccccn3)C2)nc1.
What is the InChIKey of 6-[(4aS,8aR)-2-oxo-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-3-carbonitrile?
The InChIKey is VETXWIJRZBLMGN-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H23N5O/c22-13-16-4-6-20(24-14-16)25-11-9-19-17(15-25)5-7-21(27)26(19)12-8-18-3-1-2-10-23-18/h1-4,6,10,14,17,19H,5,7-9,11-12,15H2/t17-,19+/m0/s1.
What are the key properties of 6-[(4aS,8aR)-2-oxo-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-3-carbonitrile?
6-[(4aS,8aR)-2-oxo-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-3-carbonitrile has a molecular weight of 361.45 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4aS,8aR)-2-oxo-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 70710877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).