N-benzyl-2-(1-benzylpyrrolidin-3-yl)-4,5-dimethoxy-3-oxo-1H-isoindole-1-carboxamide

C29H31N3O4 — CID 68774654

IUPACN-benzyl-2-(1-benzylpyrrolidin-3-yl)-4,5-dimethoxy-3-oxo-1H-isoindole-1-carboxamide
SMILESCOc1ccc2c(c1OC)C(=O)N(C1CCN(Cc3ccccc3)C1)C2C(=O)NCc1ccccc1
InChIInChI=1S/C29H31N3O4/c1-35-24-14-13-23-25(27(24)36-2)29(34)32(26(23)28(33)30-17-20-9-5-3-6-10-20)22-15-16-31(19-22)18-21-11-7-4-8-12-21/h3-14,22,26H,15-19H2,1-2H3,(H,30,33)
InChIKeyKXKFAESDPBOZQZ-UHFFFAOYSA-N
MW485.58 g/mol
LogP3.79
Rot. Bonds8

About N-benzyl-2-(1-benzylpyrrolidin-3-yl)-4,5-dimethoxy-3-oxo-1H-isoindole-1-carboxamide

N-benzyl-2-(1-benzylpyrrolidin-3-yl)-4,5-dimethoxy-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 68774654) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is N-benzyl-2-(1-benzylpyrrolidin-3-yl)-4,5-dimethoxy-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(1-benzylpyrrolidin-3-yl)-4,5-dimethoxy-3-oxo-1H-isoindole-1-carboxamide
PubChem CID68774654
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC NameN-benzyl-2-(1-benzylpyrrolidin-3-yl)-4,5-dimethoxy-3-oxo-1H-isoindole-1-carboxamide
SMILESCOc1ccc2c(c1OC)C(=O)N(C1CCN(Cc3ccccc3)C1)C2C(=O)NCc1ccccc1
InChIInChI=1S/C29H31N3O4/c1-35-24-14-13-23-25(27(24)36-2)29(34)32(26(23)28(33)30-17-20-9-5-3-6-10-20)22-15-16-31(19-22)18-21-11-7-4-8-12-21/h3-14,22,26H,15-19H2,1-2H3,(H,30,33)
InChIKeyKXKFAESDPBOZQZ-UHFFFAOYSA-N
XLogP3.79
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,9bR)-6,7-dimethoxy-N-[(4-methylphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7091880
N-[(3,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4254741
N,1-dibenzylpiperidine-3-carboxamide
CID 43918745
(1S)-2-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096463
(3R,4S)-N-benzyl-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide
CID 93152232
methyl (3S,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 54043157
methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 86328839
methyl 4-[[4-(benzylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 27107110
1-[(4-methylphenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 46775352
6,7-dimethoxy-2,2-dimethyl-5-oxo-N-(2-phenylethyl)-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3405957
1-[(2-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 46775353
1-[(2,3-dimethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 163328376

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1-benzylpyrrolidin-3-yl)-4,5-dimethoxy-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of N-benzyl-2-(1-benzylpyrrolidin-3-yl)-4,5-dimethoxy-3-oxo-1H-isoindole-1-carboxamide (CID 68774654) is N-benzyl-2-(1-benzylpyrrolidin-3-yl)-4,5-dimethoxy-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-benzyl-2-(1-benzylpyrrolidin-3-yl)-4,5-dimethoxy-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for N-benzyl-2-(1-benzylpyrrolidin-3-yl)-4,5-dimethoxy-3-oxo-1H-isoindole-1-carboxamide is COc1ccc2c(c1OC)C(=O)N(C1CCN(Cc3ccccc3)C1)C2C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(1-benzylpyrrolidin-3-yl)-4,5-dimethoxy-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is KXKFAESDPBOZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-35-24-14-13-23-25(27(24)36-2)29(34)32(26(23)28(33)30-17-20-9-5-3-6-10-20)22-15-16-31(19-22)18-21-11-7-4-8-12-21/h3-14,22,26H,15-19H2,1-2H3,(H,30,33).
What are the key properties of N-benzyl-2-(1-benzylpyrrolidin-3-yl)-4,5-dimethoxy-3-oxo-1H-isoindole-1-carboxamide?
N-benzyl-2-(1-benzylpyrrolidin-3-yl)-4,5-dimethoxy-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1-benzylpyrrolidin-3-yl)-4,5-dimethoxy-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 68774654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).