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

C18H30N4O — CID 135111634

IUPAC[(4aS,8aS)-1-methyl-7-[(2-propan-2-ylpyrimidin-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCC(C)c1nccc(CN2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)n1
InChIInChI=1S/C18H30N4O/c1-14(2)17-19-8-5-15(20-17)11-22-10-7-18(13-23)6-4-9-21(3)16(18)12-22/h5,8,14,16,23H,4,6-7,9-13H2,1-3H3/t16-,18-/m1/s1
InChIKeyNOQCKJCPSKZEAE-SJLPKXTDSA-N
MW318.46 g/mol
LogP1.88
Rot. Bonds4

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

[(4aS,8aS)-1-methyl-7-[(2-propan-2-ylpyrimidin-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (PubChem CID 135111634) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is [(4aS,8aS)-1-methyl-7-[(2-propan-2-ylpyrimidin-4-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-propan-2-ylpyrimidin-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
PubChem CID135111634
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name[(4aS,8aS)-1-methyl-7-[(2-propan-2-ylpyrimidin-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCC(C)c1nccc(CN2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)n1
InChIInChI=1S/C18H30N4O/c1-14(2)17-19-8-5-15(20-17)11-22-10-7-18(13-23)6-4-9-21(3)16(18)12-22/h5,8,14,16,23H,4,6-7,9-13H2,1-3H3/t16-,18-/m1/s1
InChIKeyNOQCKJCPSKZEAE-SJLPKXTDSA-N
XLogP1.88
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-1-methyl-7-[(2-propan-2-ylpyrimidin-4-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-propan-2-ylpyrimidin-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (CID 135111634) is [(4aS,8aS)-1-methyl-7-[(2-propan-2-ylpyrimidin-4-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-propan-2-ylpyrimidin-4-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-propan-2-ylpyrimidin-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is CC(C)c1nccc(CN2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)n1.
What is the InChIKey of [(4aS,8aS)-1-methyl-7-[(2-propan-2-ylpyrimidin-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The InChIKey is NOQCKJCPSKZEAE-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H30N4O/c1-14(2)17-19-8-5-15(20-17)11-22-10-7-18(13-23)6-4-9-21(3)16(18)12-22/h5,8,14,16,23H,4,6-7,9-13H2,1-3H3/t16-,18-/m1/s1.
What are the key properties of [(4aS,8aS)-1-methyl-7-[(2-propan-2-ylpyrimidin-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
[(4aS,8aS)-1-methyl-7-[(2-propan-2-ylpyrimidin-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol has a molecular weight of 318.46 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-1-methyl-7-[(2-propan-2-ylpyrimidin-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is sourced from PubChem (CID 135111634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).