N-[4-[(3S)-3-benzamidopyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide

C26H26N4O2 — CID 68750659

IUPACN-[4-[(3S)-3-benzamidopyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide
SMILESO=C(N[C@H]1CCN(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)C1)c1ccccc1
InChIInChI=1S/C26H26N4O2/c31-25(19-6-2-1-3-7-19)27-23-14-15-29(18-23)24-12-10-22(11-13-24)28-26(32)30-16-20-8-4-5-9-21(20)17-30/h1-13,23H,14-18H2,(H,27,31)(H,28,32)/t23-/m0/s1
InChIKeyIWAZIMUNPQYVAF-QHCPKHFHSA-N
MW426.52 g/mol
LogP4.24
Rot. Bonds4

About N-[4-[(3S)-3-benzamidopyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide

N-[4-[(3S)-3-benzamidopyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 68750659) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[4-[(3S)-3-benzamidopyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3S)-3-benzamidopyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide
PubChem CID68750659
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC NameN-[4-[(3S)-3-benzamidopyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide
SMILESO=C(N[C@H]1CCN(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)C1)c1ccccc1
InChIInChI=1S/C26H26N4O2/c31-25(19-6-2-1-3-7-19)27-23-14-15-29(18-23)24-12-10-22(11-13-24)28-26(32)30-16-20-8-4-5-9-21(20)17-30/h1-13,23H,14-18H2,(H,27,31)(H,28,32)/t23-/m0/s1
InChIKeyIWAZIMUNPQYVAF-QHCPKHFHSA-N
XLogP4.24
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(4-benzamidopiperidine-1-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 33308938
N-phenyl-4-[(4-pyrrol-1-ylbenzoyl)amino]piperidine-1-carboxamide
CID 25409335
4-(fluoromethyl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide
CID 69431121
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]benzamide
CID 71863722
N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67136858
N-[(3S)-1-phenylpyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 95155812
4-[3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoic acid
CID 66622606
4-[(3-chlorobenzoyl)amino]-N-phenylpiperidine-1-carboxamide
CID 44754288
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]benzamide
CID 71809538
4-benzamido-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867650
N-methyl-3-[(1-phenylpyrrolidin-3-yl)carbamoylamino]benzamide
CID 56782101
(3R)-N-[4-(cyclopentylcarbamoyl)phenyl]-3-hydroxypiperidine-1-carboxamide
CID 94153607

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-benzamidopyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of N-[4-[(3S)-3-benzamidopyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide (CID 68750659) is N-[4-[(3S)-3-benzamidopyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for N-[4-[(3S)-3-benzamidopyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for N-[4-[(3S)-3-benzamidopyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide is O=C(N[C@H]1CCN(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)C1)c1ccccc1.
What is the InChIKey of N-[4-[(3S)-3-benzamidopyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is IWAZIMUNPQYVAF-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26N4O2/c31-25(19-6-2-1-3-7-19)27-23-14-15-29(18-23)24-12-10-22(11-13-24)28-26(32)30-16-20-8-4-5-9-21(20)17-30/h1-13,23H,14-18H2,(H,27,31)(H,28,32)/t23-/m0/s1.
What are the key properties of N-[4-[(3S)-3-benzamidopyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
N-[4-[(3S)-3-benzamidopyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-benzamidopyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 68750659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).