[(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

C20H28N2OS — CID 135101364

IUPAC[(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
SMILESCc1sc2ccccc2c1CN1CC[C@@]2(CO)CCCN(C)[C@@H]2C1
InChIInChI=1S/C20H28N2OS/c1-15-17(16-6-3-4-7-18(16)24-15)12-22-11-9-20(14-23)8-5-10-21(2)19(20)13-22/h3-4,6-7,19,23H,5,8-14H2,1-2H3/t19-,20-/m1/s1
InChIKeyNCOXTJLNDCDSDF-WOJBJXKFSA-N
MW344.52 g/mol
LogP3.49
Rot. Bonds3

About [(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

[(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 (PubChem CID 135101364) has the molecular formula C20H28N2OS and a molecular weight of 344.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID135101364
Molecular FormulaC20H28N2OS
Molecular Weight344.52 g/mol
Exact Mass344.19
IUPAC Name[(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
SMILESCc1sc2ccccc2c1CN1CC[C@@]2(CO)CCCN(C)[C@@H]2C1
InChIInChI=1S/C20H28N2OS/c1-15-17(16-6-3-4-7-18(16)24-15)12-22-11-9-20(14-23)8-5-10-21(2)19(20)13-22/h3-4,6-7,19,23H,5,8-14H2,1-2H3/t19-,20-/m1/s1
InChIKeyNCOXTJLNDCDSDF-WOJBJXKFSA-N
XLogP3.49
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[(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-[(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)-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)-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-[(E)-2-phenylpent-2-enyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135113968
[(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)-7-[(4-chloro-2-fluorophenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135115012
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-(2-methylquinolin-4-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135096338
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1sc2ccccc2c1CN1CC[C@@]2(CO)CCCN(C)[C@@H]2C1.
What is the InChIKey of [(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?
The InChIKey is NCOXTJLNDCDSDF-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H28N2OS/c1-15-17(16-6-3-4-7-18(16)24-15)12-22-11-9-20(14-23)8-5-10-21(2)19(20)13-22/h3-4,6-7,19,23H,5,8-14H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 344.52 g/mol, XLogP of 3.49, 3 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-[(2-methyl-1-benzothiophen-3-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is sourced from PubChem (CID 135101364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).