(3aR,7aS)-N-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

C19H24N4O2 — CID 74230992

IUPAC(3aR,7aS)-N-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESCc1cc2c(cc1NC(=O)N1C[C@H]3CC=CC[C@H]3C1)n(C)c(=O)n2C
InChIInChI=1S/C19H24N4O2/c1-12-8-16-17(22(3)19(25)21(16)2)9-15(12)20-18(24)23-10-13-6-4-5-7-14(13)11-23/h4-5,8-9,13-14H,6-7,10-11H2,1-3H3,(H,20,24)/t13-,14+
InChIKeyKXPXXRXODUBSPK-OKILXGFUSA-N
MW340.43 g/mol
LogP2.62
Rot. Bonds1

About (3aR,7aS)-N-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

(3aR,7aS)-N-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (PubChem CID 74230992) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (3aR,7aS)-N-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aR,7aS)-N-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
PubChem CID74230992
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name(3aR,7aS)-N-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESCc1cc2c(cc1NC(=O)N1C[C@H]3CC=CC[C@H]3C1)n(C)c(=O)n2C
InChIInChI=1S/C19H24N4O2/c1-12-8-16-17(22(3)19(25)21(16)2)9-15(12)20-18(24)23-10-13-6-4-5-7-14(13)11-23/h4-5,8-9,13-14H,6-7,10-11H2,1-3H3,(H,20,24)/t13-,14+
InChIKeyKXPXXRXODUBSPK-OKILXGFUSA-N
XLogP2.62
TPSA59.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-5-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 71992910
(3aS,7aR)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 72872228
N-(4-acetamido-2-chlorophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 71992327
2-methyl-N-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzamide
CID 46249111
(3aR,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 74241927
N-(1-methyl-3-phenylpyrazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 156608111
(2R)-N-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-methyl-1,4-oxazepane-4-carboxamide
CID 126424867
methyl 4-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonylamino)benzoate
CID 71992678
N-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 119071489
(1R,5S)-8-hydroxy-N-(4-methoxy-2-methylphenyl)-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 118789979
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)acetamide
CID 46968477
(2R)-2-(2-methylbenzimidazol-1-yl)-N-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)propanamide
CID 51584725

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-N-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The IUPAC name of (3aR,7aS)-N-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (CID 74230992) is (3aR,7aS)-N-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.
What is the SMILES notation for (3aR,7aS)-N-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The canonical SMILES for (3aR,7aS)-N-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is Cc1cc2c(cc1NC(=O)N1C[C@H]3CC=CC[C@H]3C1)n(C)c(=O)n2C.
What is the InChIKey of (3aR,7aS)-N-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The InChIKey is KXPXXRXODUBSPK-OKILXGFUSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-12-8-16-17(22(3)19(25)21(16)2)9-15(12)20-18(24)23-10-13-6-4-5-7-14(13)11-23/h4-5,8-9,13-14H,6-7,10-11H2,1-3H3,(H,20,24)/t13-,14+.
What are the key properties of (3aR,7aS)-N-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
(3aR,7aS)-N-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide has a molecular weight of 340.43 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-N-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is sourced from PubChem (CID 74230992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).