(3aS,7aR)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide

C17H26N6O — CID 133137064

IUPAC(3aS,7aR)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESNC(=O)N1C[C@@H]2CCCC(N3CCN(c4ncccn4)CC3)[C@@H]2C1
InChIInChI=1S/C17H26N6O/c18-16(24)23-11-13-3-1-4-15(14(13)12-23)21-7-9-22(10-8-21)17-19-5-2-6-20-17/h2,5-6,13-15H,1,3-4,7-12H2,(H2,18,24)/t13-,14+,15?/m0/s1
InChIKeyGOEQKUBASCMQMU-SNTRVMSOSA-N
MW330.44 g/mol
LogP0.78
Rot. Bonds2

About (3aS,7aR)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide

(3aS,7aR)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (PubChem CID 133137064) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is (3aS,7aR)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aS,7aR)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
PubChem CID133137064
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name(3aS,7aR)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESNC(=O)N1C[C@@H]2CCCC(N3CCN(c4ncccn4)CC3)[C@@H]2C1
InChIInChI=1S/C17H26N6O/c18-16(24)23-11-13-3-1-4-15(14(13)12-23)21-7-9-22(10-8-21)17-19-5-2-6-20-17/h2,5-6,13-15H,1,3-4,7-12H2,(H2,18,24)/t13-,14+,15?/m0/s1
InChIKeyGOEQKUBASCMQMU-SNTRVMSOSA-N
XLogP0.78
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,7aR)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide with MolForge

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Related Compounds

2-(4-pyrimidin-2-ylpiperazin-1-yl)cyclobutane-1-carboxylic acid
CID 80997460
2-cyclopentyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 78768063
(3R)-1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidine-3-carboxamide
CID 40693545
N-cyclohexyl-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 78782354
1-(oxan-4-yl)-4-pyrimidin-2-yl-1,4-diazepane-6-carboxamide
CID 127245468
[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclobutylmethanone
CID 97402596
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822
(4-pyrimidin-2-ylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987866
N'-[[(2R)-oxolan-2-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 122097338
3-(4-pyrimidin-2-ylpiperazin-1-yl)cyclohexan-1-amine
CID 79465987
N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclobutanecarboxamide
CID 112994704
2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 154340043

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The IUPAC name of (3aS,7aR)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (CID 133137064) is (3aS,7aR)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.
What is the SMILES notation for (3aS,7aR)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The canonical SMILES for (3aS,7aR)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is NC(=O)N1C[C@@H]2CCCC(N3CCN(c4ncccn4)CC3)[C@@H]2C1.
What is the InChIKey of (3aS,7aR)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The InChIKey is GOEQKUBASCMQMU-SNTRVMSOSA-N. The full InChI is InChI=1S/C17H26N6O/c18-16(24)23-11-13-3-1-4-15(14(13)12-23)21-7-9-22(10-8-21)17-19-5-2-6-20-17/h2,5-6,13-15H,1,3-4,7-12H2,(H2,18,24)/t13-,14+,15?/m0/s1.
What are the key properties of (3aS,7aR)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
(3aS,7aR)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide has a molecular weight of 330.44 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is sourced from PubChem (CID 133137064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).