(3aR)-N-methyl-2-trityl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxamide

C29H32N2O — CID 67946876

IUPAC(3aR)-N-methyl-2-trityl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxamide
SMILESCNC(=O)[C@]12CCCCC1CN(C(c1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C29H32N2O/c1-30-27(32)28-20-12-11-19-26(28)21-31(22-28)29(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-10,13-18,26H,11-12,19-22H2,1H3,(H,30,32)/t26?,28-/m0/s1
InChIKeyGKVKRRDJQWWHLC-RXBHZZDJSA-N
MW424.59 g/mol
LogP5.22
Rot. Bonds5

About (3aR)-N-methyl-2-trityl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxamide

(3aR)-N-methyl-2-trityl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxamide (PubChem CID 67946876) has the molecular formula C29H32N2O and a molecular weight of 424.59 g/mol. Its IUPAC name is (3aR)-N-methyl-2-trityl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxamide.

Molecular Properties

Compound Name(3aR)-N-methyl-2-trityl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxamide
PubChem CID67946876
Molecular FormulaC29H32N2O
Molecular Weight424.59 g/mol
Exact Mass424.25
IUPAC Name(3aR)-N-methyl-2-trityl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxamide
SMILESCNC(=O)[C@]12CCCCC1CN(C(c1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C29H32N2O/c1-30-27(32)28-20-12-11-19-26(28)21-31(22-28)29(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-10,13-18,26H,11-12,19-22H2,1H3,(H,30,32)/t26?,28-/m0/s1
InChIKeyGKVKRRDJQWWHLC-RXBHZZDJSA-N
XLogP5.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (3aR)-N-methyl-2-trityl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxamide with MolForge

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Related Compounds

1-tritylazetidine-3-carboxylic acid
CID 53445406
(3aS,6aR)-2-(3-methyl-3-phenylcyclopentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045055
(3aS,6aR)-2-[(2-bromophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073423
(3aS,6aR)-2-[(2-methylsulfonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075163
(3aS,6aR)-2-[1-(methylcarbamoyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683237
(3aS,6aR)-2-[[4-(methylcarbamoyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680822
(3aR,7aS)-5-methyl-2-(1-phenylcyclopentanecarbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 133132633
N-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl)benzamide
CID 18463125
(3aS,6aR)-2-[(2-methylsulfanylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073833
(3aS,6aR)-2-(1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680201
(3aS,6aR)-2-[[2-[cyclopentyl(methyl)amino]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086921
(3aR,5S,6aR)-2-benzyl-5-(cyclohexylcarbamoylamino)-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 154579735

Frequently Asked Questions

What is the IUPAC name of (3aR)-N-methyl-2-trityl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxamide?
The IUPAC name of (3aR)-N-methyl-2-trityl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxamide (CID 67946876) is (3aR)-N-methyl-2-trityl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxamide.
What is the SMILES notation for (3aR)-N-methyl-2-trityl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxamide?
The canonical SMILES for (3aR)-N-methyl-2-trityl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxamide is CNC(=O)[C@]12CCCCC1CN(C(c1ccccc1)(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of (3aR)-N-methyl-2-trityl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxamide?
The InChIKey is GKVKRRDJQWWHLC-RXBHZZDJSA-N. The full InChI is InChI=1S/C29H32N2O/c1-30-27(32)28-20-12-11-19-26(28)21-31(22-28)29(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-10,13-18,26H,11-12,19-22H2,1H3,(H,30,32)/t26?,28-/m0/s1.
What are the key properties of (3aR)-N-methyl-2-trityl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxamide?
(3aR)-N-methyl-2-trityl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxamide has a molecular weight of 424.59 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-N-methyl-2-trityl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxamide is sourced from PubChem (CID 67946876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).