2-[[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one

C21H29N3O2 — CID 72921968

IUPAC2-[[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one
SMILESCc1ccc(C)c2c(=O)cc(CN3CC[C@H]4NCCC[C@]4(CO)C3)[nH]c12
InChIInChI=1S/C21H29N3O2/c1-14-4-5-15(2)20-19(14)17(26)10-16(23-20)11-24-9-6-18-21(12-24,13-25)7-3-8-22-18/h4-5,10,18,22,25H,3,6-9,11-13H2,1-2H3,(H,23,26)/t18-,21-/m1/s1
InChIKeyHAWHAPNOFKWYIB-WIYYLYMNSA-N
MW355.48 g/mol
LogP2.08
Rot. Bonds3

About 2-[[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one

2-[[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one (PubChem CID 72921968) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-[[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one
PubChem CID72921968
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name2-[[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one
SMILESCc1ccc(C)c2c(=O)cc(CN3CC[C@H]4NCCC[C@]4(CO)C3)[nH]c12
InChIInChI=1S/C21H29N3O2/c1-14-4-5-15(2)20-19(14)17(26)10-16(23-20)11-24-9-6-18-21(12-24,13-25)7-3-8-22-18/h4-5,10,18,22,25H,3,6-9,11-13H2,1-2H3,(H,23,26)/t18-,21-/m1/s1
InChIKeyHAWHAPNOFKWYIB-WIYYLYMNSA-N
XLogP2.08
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one?
The IUPAC name of 2-[[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one (CID 72921968) is 2-[[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one?
The canonical SMILES for 2-[[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one is Cc1ccc(C)c2c(=O)cc(CN3CC[C@H]4NCCC[C@]4(CO)C3)[nH]c12.
What is the InChIKey of 2-[[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one?
The InChIKey is HAWHAPNOFKWYIB-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-14-4-5-15(2)20-19(14)17(26)10-16(23-20)11-24-9-6-18-21(12-24,13-25)7-3-8-22-18/h4-5,10,18,22,25H,3,6-9,11-13H2,1-2H3,(H,23,26)/t18-,21-/m1/s1.
What are the key properties of 2-[[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one?
2-[[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one has a molecular weight of 355.48 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one is sourced from PubChem (CID 72921968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).