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

C22H24N4O — CID 164642325

IUPAC2-[(4aR,8aS)-2-oxo-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CC[C@H]3[C@H](CCC(=O)N3CCc3ccccc3)C2)c1
InChIInChI=1S/C22H24N4O/c23-15-18-8-11-24-21(14-18)25-12-10-20-19(16-25)6-7-22(27)26(20)13-9-17-4-2-1-3-5-17/h1-5,8,11,14,19-20H,6-7,9-10,12-13,16H2/t19-,20+/m1/s1
InChIKeyPTLGHDVCRIAFGV-UXHICEINSA-N
MW360.46 g/mol
LogP3.01
Rot. Bonds4

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

2-[(4aR,8aS)-2-oxo-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-4-carbonitrile (PubChem CID 164642325) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-[(4aR,8aS)-2-oxo-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(4aR,8aS)-2-oxo-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-4-carbonitrile
PubChem CID164642325
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name2-[(4aR,8aS)-2-oxo-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CC[C@H]3[C@H](CCC(=O)N3CCc3ccccc3)C2)c1
InChIInChI=1S/C22H24N4O/c23-15-18-8-11-24-21(14-18)25-12-10-20-19(16-25)6-7-22(27)26(20)13-9-17-4-2-1-3-5-17/h1-5,8,11,14,19-20H,6-7,9-10,12-13,16H2/t19-,20+/m1/s1
InChIKeyPTLGHDVCRIAFGV-UXHICEINSA-N
XLogP3.01
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS)-2-oxo-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[(4aR,8aS)-2-oxo-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-4-carbonitrile (CID 164642325) is 2-[(4aR,8aS)-2-oxo-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[(4aR,8aS)-2-oxo-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[(4aR,8aS)-2-oxo-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-4-carbonitrile is N#Cc1ccnc(N2CC[C@H]3[C@H](CCC(=O)N3CCc3ccccc3)C2)c1.
What is the InChIKey of 2-[(4aR,8aS)-2-oxo-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-4-carbonitrile?
The InChIKey is PTLGHDVCRIAFGV-UXHICEINSA-N. The full InChI is InChI=1S/C22H24N4O/c23-15-18-8-11-24-21(14-18)25-12-10-20-19(16-25)6-7-22(27)26(20)13-9-17-4-2-1-3-5-17/h1-5,8,11,14,19-20H,6-7,9-10,12-13,16H2/t19-,20+/m1/s1.
What are the key properties of 2-[(4aR,8aS)-2-oxo-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-4-carbonitrile?
2-[(4aR,8aS)-2-oxo-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-4-carbonitrile has a molecular weight of 360.46 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aS)-2-oxo-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 164642325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).