(4aS,8aS)-2-[3-[5-benzyl-2-oxo-3-(oxolan-3-ylmethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

C33H51N3O4 — CID 21147420

IUPAC(4aS,8aS)-2-[3-[5-benzyl-2-oxo-3-(oxolan-3-ylmethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(O)CN1C(=O)C(CC2CCOC2)CC1Cc1ccccc1
InChIInChI=1S/C33H51N3O4/c1-33(2,3)34-31(38)30-18-25-11-7-8-12-26(25)19-35(30)20-29(37)21-36-28(16-23-9-5-4-6-10-23)17-27(32(36)39)15-24-13-14-40-22-24/h4-6,9-10,24-30,37H,7-8,11-22H2,1-3H3,(H,34,38)/t24?,25-,26+,27?,28?,29?,30?/m0/s1
InChIKeyWOZKUAWHOBVDFG-AUDPROITSA-N
MW553.79 g/mol
LogP4.03
Rot. Bonds9

About (4aS,8aS)-2-[3-[5-benzyl-2-oxo-3-(oxolan-3-ylmethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

(4aS,8aS)-2-[3-[5-benzyl-2-oxo-3-(oxolan-3-ylmethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 21147420) has the molecular formula C33H51N3O4 and a molecular weight of 553.79 g/mol. Its IUPAC name is (4aS,8aS)-2-[3-[5-benzyl-2-oxo-3-(oxolan-3-ylmethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(4aS,8aS)-2-[3-[5-benzyl-2-oxo-3-(oxolan-3-ylmethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
PubChem CID21147420
Molecular FormulaC33H51N3O4
Molecular Weight553.79 g/mol
Exact Mass553.39
IUPAC Name(4aS,8aS)-2-[3-[5-benzyl-2-oxo-3-(oxolan-3-ylmethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(O)CN1C(=O)C(CC2CCOC2)CC1Cc1ccccc1
InChIInChI=1S/C33H51N3O4/c1-33(2,3)34-31(38)30-18-25-11-7-8-12-26(25)19-35(30)20-29(37)21-36-28(16-23-9-5-4-6-10-23)17-27(32(36)39)15-24-13-14-40-22-24/h4-6,9-10,24-30,37H,7-8,11-22H2,1-3H3,(H,34,38)/t24?,25-,26+,27?,28?,29?,30?/m0/s1
InChIKeyWOZKUAWHOBVDFG-AUDPROITSA-N
XLogP4.03
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.79
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4aS,8aS)-2-[3-[5-benzyl-2-oxo-3-(oxolan-3-ylmethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-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 (4aS,8aS)-2-[3-[5-benzyl-2-oxo-3-(oxolan-3-ylmethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (4aS,8aS)-2-[3-[5-benzyl-2-oxo-3-(oxolan-3-ylmethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 21147420) is (4aS,8aS)-2-[3-[5-benzyl-2-oxo-3-(oxolan-3-ylmethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (4aS,8aS)-2-[3-[5-benzyl-2-oxo-3-(oxolan-3-ylmethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (4aS,8aS)-2-[3-[5-benzyl-2-oxo-3-(oxolan-3-ylmethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(O)CN1C(=O)C(CC2CCOC2)CC1Cc1ccccc1.
What is the InChIKey of (4aS,8aS)-2-[3-[5-benzyl-2-oxo-3-(oxolan-3-ylmethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The InChIKey is WOZKUAWHOBVDFG-AUDPROITSA-N. The full InChI is InChI=1S/C33H51N3O4/c1-33(2,3)34-31(38)30-18-25-11-7-8-12-26(25)19-35(30)20-29(37)21-36-28(16-23-9-5-4-6-10-23)17-27(32(36)39)15-24-13-14-40-22-24/h4-6,9-10,24-30,37H,7-8,11-22H2,1-3H3,(H,34,38)/t24?,25-,26+,27?,28?,29?,30?/m0/s1.
What are the key properties of (4aS,8aS)-2-[3-[5-benzyl-2-oxo-3-(oxolan-3-ylmethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
(4aS,8aS)-2-[3-[5-benzyl-2-oxo-3-(oxolan-3-ylmethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 553.79 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-[3-[5-benzyl-2-oxo-3-(oxolan-3-ylmethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 21147420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).