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

C17H28N4O — CID 135106632

IUPAC[(4aS,8aS)-7-[(2-ethylpyrimidin-4-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCCc1nccc(CN2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)n1
InChIInChI=1S/C17H28N4O/c1-3-16-18-8-5-14(19-16)11-21-10-7-17(13-22)6-4-9-20(2)15(17)12-21/h5,8,15,22H,3-4,6-7,9-13H2,1-2H3/t15-,17-/m1/s1
InChIKeyQVSSAGIOOQGMKP-NVXWUHKLSA-N
MW304.44 g/mol
LogP1.32
Rot. Bonds4

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

[(4aS,8aS)-7-[(2-ethylpyrimidin-4-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (PubChem CID 135106632) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is [(4aS,8aS)-7-[(2-ethylpyrimidin-4-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.

Molecular Properties

Compound Name[(4aS,8aS)-7-[(2-ethylpyrimidin-4-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
PubChem CID135106632
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name[(4aS,8aS)-7-[(2-ethylpyrimidin-4-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCCc1nccc(CN2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)n1
InChIInChI=1S/C17H28N4O/c1-3-16-18-8-5-14(19-16)11-21-10-7-17(13-22)6-4-9-20(2)15(17)12-21/h5,8,15,22H,3-4,6-7,9-13H2,1-2H3/t15-,17-/m1/s1
InChIKeyQVSSAGIOOQGMKP-NVXWUHKLSA-N
XLogP1.32
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aS,8aS)-7-[(2-ethylpyrimidin-4-yl)methyl]-1-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)-7-[(2-ethylpyrimidin-4-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The IUPAC name of [(4aS,8aS)-7-[(2-ethylpyrimidin-4-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (CID 135106632) is [(4aS,8aS)-7-[(2-ethylpyrimidin-4-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.
What is the SMILES notation for [(4aS,8aS)-7-[(2-ethylpyrimidin-4-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The canonical SMILES for [(4aS,8aS)-7-[(2-ethylpyrimidin-4-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is CCc1nccc(CN2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)n1.
What is the InChIKey of [(4aS,8aS)-7-[(2-ethylpyrimidin-4-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The InChIKey is QVSSAGIOOQGMKP-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H28N4O/c1-3-16-18-8-5-14(19-16)11-21-10-7-17(13-22)6-4-9-20(2)15(17)12-21/h5,8,15,22H,3-4,6-7,9-13H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of [(4aS,8aS)-7-[(2-ethylpyrimidin-4-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
[(4aS,8aS)-7-[(2-ethylpyrimidin-4-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol has a molecular weight of 304.44 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-7-[(2-ethylpyrimidin-4-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is sourced from PubChem (CID 135106632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).