[(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

C19H32N2OS — CID 135118141

IUPAC[(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
SMILESCC(C)Cc1ccc(CN2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)s1
InChIInChI=1S/C19H32N2OS/c1-15(2)11-16-5-6-17(23-16)12-21-10-8-19(14-22)7-4-9-20(3)18(19)13-21/h5-6,15,18,22H,4,7-14H2,1-3H3/t18-,19-/m1/s1
InChIKeySJQBHTJKZVCDRN-RTBURBONSA-N
MW336.55 g/mol
LogP3.23
Rot. Bonds5

About [(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

[(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 (PubChem CID 135118141) has the molecular formula C19H32N2OS and a molecular weight of 336.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID135118141
Molecular FormulaC19H32N2OS
Molecular Weight336.55 g/mol
Exact Mass336.22
IUPAC Name[(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
SMILESCC(C)Cc1ccc(CN2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)s1
InChIInChI=1S/C19H32N2OS/c1-15(2)11-16-5-6-17(23-16)12-21-10-8-19(14-22)7-4-9-20(3)18(19)13-21/h5-6,15,18,22H,4,7-14H2,1-3H3/t18-,19-/m1/s1
InChIKeySJQBHTJKZVCDRN-RTBURBONSA-N
XLogP3.23
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.55
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[(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)-7-[(4-chloro-2-fluorophenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135115012
[(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-phenylmethoxyphenyl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135094338
[(4aS,8aS)-1-methyl-7-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135102042
[(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)-7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135088685
[(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-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135109812
[(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
3-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethyl]-1,3-benzoxazol-2-one
CID 135117660
[(4aS,8aS)-1-methyl-7-[(E)-2-phenylpent-2-enyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135113968

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)Cc1ccc(CN2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)s1.
What is the InChIKey of [(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?
The InChIKey is SJQBHTJKZVCDRN-RTBURBONSA-N. The full InChI is InChI=1S/C19H32N2OS/c1-15(2)11-16-5-6-17(23-16)12-21-10-8-19(14-22)7-4-9-20(3)18(19)13-21/h5-6,15,18,22H,4,7-14H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 336.55 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 135118141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).