[(4aS,8aS)-1-methyl-7-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol

C20H33N5O — CID 135109812

IUPAC[(4aS,8aS)-1-methyl-7-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCN1CCC[C@]2(CO)CCN(Cc3cnc(N4CCCCC4)nc3)C[C@@H]12
InChIInChI=1S/C20H33N5O/c1-23-8-5-6-20(16-26)7-11-24(15-18(20)23)14-17-12-21-19(22-13-17)25-9-3-2-4-10-25/h12-13,18,26H,2-11,14-16H2,1H3/t18-,20-/m1/s1
InChIKeyFHHPCRJYUYQULQ-UYAOXDASSA-N
MW359.52 g/mol
LogP1.75
Rot. Bonds4

About [(4aS,8aS)-1-methyl-7-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol

[(4aS,8aS)-1-methyl-7-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (PubChem CID 135109812) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is [(4aS,8aS)-1-methyl-7-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.

Molecular Properties

Compound Name[(4aS,8aS)-1-methyl-7-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
PubChem CID135109812
Molecular FormulaC20H33N5O
Molecular Weight359.52 g/mol
Exact Mass359.27
IUPAC Name[(4aS,8aS)-1-methyl-7-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCN1CCC[C@]2(CO)CCN(Cc3cnc(N4CCCCC4)nc3)C[C@@H]12
InChIInChI=1S/C20H33N5O/c1-23-8-5-6-20(16-26)7-11-24(15-18(20)23)14-17-12-21-19(22-13-17)25-9-3-2-4-10-25/h12-13,18,26H,2-11,14-16H2,1H3/t18-,20-/m1/s1
InChIKeyFHHPCRJYUYQULQ-UYAOXDASSA-N
XLogP1.75
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4aS,8aS)-1-methyl-7-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol with MolForge

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Related Compounds

[(4aS,8aS)-1-methyl-7-[(4-pyridin-3-ylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135113762
[(4aS,8aS)-1-methyl-7-[(4-phenylmethoxyphenyl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135100909
[(4aS,8aS)-1-methyl-7-[(2,4,6-trimethylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135118157
[(4aS,8aS)-1-methyl-7-[(2-methyl-1-benzothiophen-3-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135101364
[(4aS,8aS)-1-methyl-7-[(2-phenylmethoxyphenyl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135094338
[(4aS,8aS)-7-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135119931
[(4aS,8aS)-1-methyl-7-[(6-methylquinolin-5-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135107879
[(4aS,8aS)-1-methyl-7-[[5-(2-methylpropyl)thiophen-2-yl]methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135118141
[(4aS,8aS)-7-[(4-chloro-2-fluorophenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135115012
[(3aS,7aR)-2-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811465
(3R)-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-ol
CID 92567647
[6-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 135105461

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-1-methyl-7-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The IUPAC name of [(4aS,8aS)-1-methyl-7-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (CID 135109812) is [(4aS,8aS)-1-methyl-7-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.
What is the SMILES notation for [(4aS,8aS)-1-methyl-7-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The canonical SMILES for [(4aS,8aS)-1-methyl-7-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is CN1CCC[C@]2(CO)CCN(Cc3cnc(N4CCCCC4)nc3)C[C@@H]12.
What is the InChIKey of [(4aS,8aS)-1-methyl-7-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The InChIKey is FHHPCRJYUYQULQ-UYAOXDASSA-N. The full InChI is InChI=1S/C20H33N5O/c1-23-8-5-6-20(16-26)7-11-24(15-18(20)23)14-17-12-21-19(22-13-17)25-9-3-2-4-10-25/h12-13,18,26H,2-11,14-16H2,1H3/t18-,20-/m1/s1.
What are the key properties of [(4aS,8aS)-1-methyl-7-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
[(4aS,8aS)-1-methyl-7-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol has a molecular weight of 359.52 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-1-methyl-7-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is sourced from PubChem (CID 135109812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).