3-(aminomethyl)-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]benzamide

C26H33N5O3 — CID 18447641

IUPAC3-(aminomethyl)-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]benzamide
SMILESCN(C(=O)CN1CCCC1)c1ccc(N2CC(CNC(=O)c3cccc(CN)c3)CC2=O)cc1
InChIInChI=1S/C26H33N5O3/c1-29(25(33)18-30-11-2-3-12-30)22-7-9-23(10-8-22)31-17-20(14-24(31)32)16-28-26(34)21-6-4-5-19(13-21)15-27/h4-10,13,20H,2-3,11-12,14-18,27H2,1H3,(H,28,34)
InChIKeyGQSICBXACINBFA-UHFFFAOYSA-N
MW463.58 g/mol
LogP1.99
Rot. Bonds8

About 3-(aminomethyl)-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]benzamide

3-(aminomethyl)-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]benzamide (PubChem CID 18447641) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]benzamide
PubChem CID18447641
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name3-(aminomethyl)-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]benzamide
SMILESCN(C(=O)CN1CCCC1)c1ccc(N2CC(CNC(=O)c3cccc(CN)c3)CC2=O)cc1
InChIInChI=1S/C26H33N5O3/c1-29(25(33)18-30-11-2-3-12-30)22-7-9-23(10-8-22)31-17-20(14-24(31)32)16-28-26(34)21-6-4-5-19(13-21)15-27/h4-10,13,20H,2-3,11-12,14-18,27H2,1H3,(H,28,34)
InChIKeyGQSICBXACINBFA-UHFFFAOYSA-N
XLogP1.99
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]quinoline-7-carboxamide
CID 18447621
N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-5-phenylthiophene-2-carboxamide
CID 18448004
3-methyl-N-[[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]methyl]benzamide
CID 40876165
6-chloro-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-2,7a-dihydro-1H-indole-2-carboxamide
CID 18447776
2-amino-N-[[5-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]pyrrolidin-3-yl]methyl]quinoline-6-carboxamide
CID 18447622
N-[[5-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]pyrrolidin-3-yl]methyl]naphthalene-2-carboxamide
CID 18448015
2-(3-methylphenyl)-N-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 40897451
3-N-[[1-[4-(2-methyl-1-morpholin-4-ylpropan-2-yl)phenyl]-5-oxopyrrolidin-3-yl]methyl]benzene-1,3-dicarboxamide
CID 18447962
3,4-diethoxy-N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918987
3-nitro-N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 16918248
4-ethoxy-N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918523
4-chloro-1-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methyl]benzene-1,3-dicarboxamide
CID 11225164

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 3-(aminomethyl)-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]benzamide (CID 18447641) is 3-(aminomethyl)-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 3-(aminomethyl)-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 3-(aminomethyl)-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]benzamide is CN(C(=O)CN1CCCC1)c1ccc(N2CC(CNC(=O)c3cccc(CN)c3)CC2=O)cc1.
What is the InChIKey of 3-(aminomethyl)-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]benzamide?
The InChIKey is GQSICBXACINBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-29(25(33)18-30-11-2-3-12-30)22-7-9-23(10-8-22)31-17-20(14-24(31)32)16-28-26(34)21-6-4-5-19(13-21)15-27/h4-10,13,20H,2-3,11-12,14-18,27H2,1H3,(H,28,34).
What are the key properties of 3-(aminomethyl)-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]benzamide?
3-(aminomethyl)-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]benzamide has a molecular weight of 463.58 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 18447641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).