(4aS,8aS)-4a-hydroxy-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide

C20H28N4O2 — CID 72875419

IUPAC(4aS,8aS)-4a-hydroxy-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
SMILESCC(C)c1nc2ccc(NC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)cc2[nH]1
InChIInChI=1S/C20H28N4O2/c1-13(2)18-22-16-7-6-15(11-17(16)23-18)21-19(25)24-10-9-20(26)8-4-3-5-14(20)12-24/h6-7,11,13-14,26H,3-5,8-10,12H2,1-2H3,(H,21,25)(H,22,23)/t14-,20-/m0/s1
InChIKeyTUVQTCJBPOMWCO-XOBRGWDASA-N
MW356.47 g/mol
LogP3.85
Rot. Bonds2

About (4aS,8aS)-4a-hydroxy-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide

(4aS,8aS)-4a-hydroxy-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide (PubChem CID 72875419) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (4aS,8aS)-4a-hydroxy-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide.

Molecular Properties

Compound Name(4aS,8aS)-4a-hydroxy-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
PubChem CID72875419
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name(4aS,8aS)-4a-hydroxy-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
SMILESCC(C)c1nc2ccc(NC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)cc2[nH]1
InChIInChI=1S/C20H28N4O2/c1-13(2)18-22-16-7-6-15(11-17(16)23-18)21-19(25)24-10-9-20(26)8-4-3-5-14(20)12-24/h6-7,11,13-14,26H,3-5,8-10,12H2,1-2H3,(H,21,25)(H,22,23)/t14-,20-/m0/s1
InChIKeyTUVQTCJBPOMWCO-XOBRGWDASA-N
XLogP3.85
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (4aS,8aS)-4a-hydroxy-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4a-hydroxy-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The IUPAC name of (4aS,8aS)-4a-hydroxy-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide (CID 72875419) is (4aS,8aS)-4a-hydroxy-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide.
What is the SMILES notation for (4aS,8aS)-4a-hydroxy-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The canonical SMILES for (4aS,8aS)-4a-hydroxy-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide is CC(C)c1nc2ccc(NC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)cc2[nH]1.
What is the InChIKey of (4aS,8aS)-4a-hydroxy-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The InChIKey is TUVQTCJBPOMWCO-XOBRGWDASA-N. The full InChI is InChI=1S/C20H28N4O2/c1-13(2)18-22-16-7-6-15(11-17(16)23-18)21-19(25)24-10-9-20(26)8-4-3-5-14(20)12-24/h6-7,11,13-14,26H,3-5,8-10,12H2,1-2H3,(H,21,25)(H,22,23)/t14-,20-/m0/s1.
What are the key properties of (4aS,8aS)-4a-hydroxy-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
(4aS,8aS)-4a-hydroxy-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 3.85, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4a-hydroxy-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide is sourced from PubChem (CID 72875419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).