(4aR,8aR)-N-[(5-chlorothiophen-2-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide

C15H21ClN2O2S — CID 124611075

IUPAC(4aR,8aR)-N-[(5-chlorothiophen-2-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
SMILESO=C(NCc1ccc(Cl)s1)N1CC[C@]2(O)CCCC[C@@H]2C1
InChIInChI=1S/C15H21ClN2O2S/c16-13-5-4-12(21-13)9-17-14(19)18-8-7-15(20)6-2-1-3-11(15)10-18/h4-5,11,20H,1-3,6-10H2,(H,17,19)/t11-,15-/m1/s1
InChIKeyDLJCHDNHWKRGEA-IAQYHMDHSA-N
MW328.87 g/mol
LogP3.24
Rot. Bonds2

About (4aR,8aR)-N-[(5-chlorothiophen-2-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide

(4aR,8aR)-N-[(5-chlorothiophen-2-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide (PubChem CID 124611075) has the molecular formula C15H21ClN2O2S and a molecular weight of 328.87 g/mol. Its IUPAC name is (4aR,8aR)-N-[(5-chlorothiophen-2-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide.

Molecular Properties

Compound Name(4aR,8aR)-N-[(5-chlorothiophen-2-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
PubChem CID124611075
Molecular FormulaC15H21ClN2O2S
Molecular Weight328.87 g/mol
Exact Mass328.10
IUPAC Name(4aR,8aR)-N-[(5-chlorothiophen-2-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
SMILESO=C(NCc1ccc(Cl)s1)N1CC[C@]2(O)CCCC[C@@H]2C1
InChIInChI=1S/C15H21ClN2O2S/c16-13-5-4-12(21-13)9-17-14(19)18-8-7-15(20)6-2-1-3-11(15)10-18/h4-5,11,20H,1-3,6-10H2,(H,17,19)/t11-,15-/m1/s1
InChIKeyDLJCHDNHWKRGEA-IAQYHMDHSA-N
XLogP3.24
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.87
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aR,8aR)-N-[(5-chlorothiophen-2-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-N-[(5-chlorothiophen-2-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The IUPAC name of (4aR,8aR)-N-[(5-chlorothiophen-2-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide (CID 124611075) is (4aR,8aR)-N-[(5-chlorothiophen-2-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide.
What is the SMILES notation for (4aR,8aR)-N-[(5-chlorothiophen-2-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The canonical SMILES for (4aR,8aR)-N-[(5-chlorothiophen-2-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide is O=C(NCc1ccc(Cl)s1)N1CC[C@]2(O)CCCC[C@@H]2C1.
What is the InChIKey of (4aR,8aR)-N-[(5-chlorothiophen-2-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The InChIKey is DLJCHDNHWKRGEA-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H21ClN2O2S/c16-13-5-4-12(21-13)9-17-14(19)18-8-7-15(20)6-2-1-3-11(15)10-18/h4-5,11,20H,1-3,6-10H2,(H,17,19)/t11-,15-/m1/s1.
What are the key properties of (4aR,8aR)-N-[(5-chlorothiophen-2-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
(4aR,8aR)-N-[(5-chlorothiophen-2-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide has a molecular weight of 328.87 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-N-[(5-chlorothiophen-2-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide is sourced from PubChem (CID 124611075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).