[(4aS,8aS)-7-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonyl-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol;hydrochloride

C18H26ClN3O4S2 — CID 154918071

IUPAC[(4aS,8aS)-7-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonyl-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol;hydrochloride
SMILESCc1cc(-c2cc(S(=O)(=O)N3CC[C@@]4(CO)CCCN[C@@H]4C3)c(C)s2)on1.Cl
InChIInChI=1S/C18H25N3O4S2.ClH/c1-12-8-14(25-20-12)15-9-16(13(2)26-15)27(23,24)21-7-5-18(11-22)4-3-6-19-17(18)10-21;/h8-9,17,19,22H,3-7,10-11H2,1-2H3;1H/t17-,18-;/m1./s1
InChIKeyULAXLOLFGLSQTL-JAXOOIEVSA-N
MW448.01 g/mol
LogP2.57
Rot. Bonds4

About [(4aS,8aS)-7-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonyl-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol;hydrochloride

[(4aS,8aS)-7-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonyl-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol;hydrochloride (PubChem CID 154918071) has the molecular formula C18H26ClN3O4S2 and a molecular weight of 448.01 g/mol. Its IUPAC name is [(4aS,8aS)-7-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonyl-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[(4aS,8aS)-7-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonyl-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol;hydrochloride
PubChem CID154918071
Molecular FormulaC18H26ClN3O4S2
Molecular Weight448.01 g/mol
Exact Mass447.11
IUPAC Name[(4aS,8aS)-7-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonyl-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol;hydrochloride
SMILESCc1cc(-c2cc(S(=O)(=O)N3CC[C@@]4(CO)CCCN[C@@H]4C3)c(C)s2)on1.Cl
InChIInChI=1S/C18H25N3O4S2.ClH/c1-12-8-14(25-20-12)15-9-16(13(2)26-15)27(23,24)21-7-5-18(11-22)4-3-6-19-17(18)10-21;/h8-9,17,19,22H,3-7,10-11H2,1-2H3;1H/t17-,18-;/m1./s1
InChIKeyULAXLOLFGLSQTL-JAXOOIEVSA-N
XLogP2.57
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.01
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(4aS,8aS)-7-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonyl-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-7-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonyl-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol;hydrochloride?
The IUPAC name of [(4aS,8aS)-7-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonyl-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol;hydrochloride (CID 154918071) is [(4aS,8aS)-7-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonyl-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol;hydrochloride.
What is the SMILES notation for [(4aS,8aS)-7-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonyl-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol;hydrochloride?
The canonical SMILES for [(4aS,8aS)-7-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonyl-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol;hydrochloride is Cc1cc(-c2cc(S(=O)(=O)N3CC[C@@]4(CO)CCCN[C@@H]4C3)c(C)s2)on1.Cl.
What is the InChIKey of [(4aS,8aS)-7-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonyl-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol;hydrochloride?
The InChIKey is ULAXLOLFGLSQTL-JAXOOIEVSA-N. The full InChI is InChI=1S/C18H25N3O4S2.ClH/c1-12-8-14(25-20-12)15-9-16(13(2)26-15)27(23,24)21-7-5-18(11-22)4-3-6-19-17(18)10-21;/h8-9,17,19,22H,3-7,10-11H2,1-2H3;1H/t17-,18-;/m1./s1.
What are the key properties of [(4aS,8aS)-7-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonyl-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol;hydrochloride?
[(4aS,8aS)-7-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonyl-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol;hydrochloride has a molecular weight of 448.01 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-7-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonyl-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol;hydrochloride is sourced from PubChem (CID 154918071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).