(3aS,7aR)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide

C21H26N4O2 — CID 137125165

IUPAC(3aS,7aR)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide
SMILESCCc1cc(=O)[nH]c(-c2cccc(NC(=O)[C@@]34CCCC[C@H]3CNC4)c2)n1
InChIInChI=1S/C21H26N4O2/c1-2-16-11-18(26)25-19(23-16)14-6-5-8-17(10-14)24-20(27)21-9-4-3-7-15(21)12-22-13-21/h5-6,8,10-11,15,22H,2-4,7,9,12-13H2,1H3,(H,24,27)(H,23,25,26)/t15-,21+/m0/s1
InChIKeyUGAAFCIEMQQLPH-YCRPNKLZSA-N
MW366.47 g/mol
LogP2.72
Rot. Bonds4

About (3aS,7aR)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide

(3aS,7aR)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide (PubChem CID 137125165) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (3aS,7aR)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide.

Molecular Properties

Compound Name(3aS,7aR)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide
PubChem CID137125165
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name(3aS,7aR)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide
SMILESCCc1cc(=O)[nH]c(-c2cccc(NC(=O)[C@@]34CCCC[C@H]3CNC4)c2)n1
InChIInChI=1S/C21H26N4O2/c1-2-16-11-18(26)25-19(23-16)14-6-5-8-17(10-14)24-20(27)21-9-4-3-7-15(21)12-22-13-21/h5-6,8,10-11,15,22H,2-4,7,9,12-13H2,1H3,(H,24,27)(H,23,25,26)/t15-,21+/m0/s1
InChIKeyUGAAFCIEMQQLPH-YCRPNKLZSA-N
XLogP2.72
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3aS,7aR)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide?
The IUPAC name of (3aS,7aR)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide (CID 137125165) is (3aS,7aR)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide.
What is the SMILES notation for (3aS,7aR)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide?
The canonical SMILES for (3aS,7aR)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide is CCc1cc(=O)[nH]c(-c2cccc(NC(=O)[C@@]34CCCC[C@H]3CNC4)c2)n1.
What is the InChIKey of (3aS,7aR)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide?
The InChIKey is UGAAFCIEMQQLPH-YCRPNKLZSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-2-16-11-18(26)25-19(23-16)14-6-5-8-17(10-14)24-20(27)21-9-4-3-7-15(21)12-22-13-21/h5-6,8,10-11,15,22H,2-4,7,9,12-13H2,1H3,(H,24,27)(H,23,25,26)/t15-,21+/m0/s1.
What are the key properties of (3aS,7aR)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide?
(3aS,7aR)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide has a molecular weight of 366.47 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide is sourced from PubChem (CID 137125165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).