N-[(1-aminoisoquinolin-7-yl)methyl]-1-[3-(4-methoxyphenyl)-2-oxopropyl]pyrrolidine-2-carboxamide

C25H28N4O3 — CID 91236747

IUPACN-[(1-aminoisoquinolin-7-yl)methyl]-1-[3-(4-methoxyphenyl)-2-oxopropyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC(=O)CN2CCCC2C(=O)NCc2ccc3ccnc(N)c3c2)cc1
InChIInChI=1S/C25H28N4O3/c1-32-21-8-5-17(6-9-21)13-20(30)16-29-12-2-3-23(29)25(31)28-15-18-4-7-19-10-11-27-24(26)22(19)14-18/h4-11,14,23H,2-3,12-13,15-16H2,1H3,(H2,26,27)(H,28,31)
InChIKeyMDOKQUZBEWATKB-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.72
Rot. Bonds8

About N-[(1-aminoisoquinolin-7-yl)methyl]-1-[3-(4-methoxyphenyl)-2-oxopropyl]pyrrolidine-2-carboxamide

N-[(1-aminoisoquinolin-7-yl)methyl]-1-[3-(4-methoxyphenyl)-2-oxopropyl]pyrrolidine-2-carboxamide (PubChem CID 91236747) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-7-yl)methyl]-1-[3-(4-methoxyphenyl)-2-oxopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-7-yl)methyl]-1-[3-(4-methoxyphenyl)-2-oxopropyl]pyrrolidine-2-carboxamide
PubChem CID91236747
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC NameN-[(1-aminoisoquinolin-7-yl)methyl]-1-[3-(4-methoxyphenyl)-2-oxopropyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC(=O)CN2CCCC2C(=O)NCc2ccc3ccnc(N)c3c2)cc1
InChIInChI=1S/C25H28N4O3/c1-32-21-8-5-17(6-9-21)13-20(30)16-29-12-2-3-23(29)25(31)28-15-18-4-7-19-10-11-27-24(26)22(19)14-18/h4-11,14,23H,2-3,12-13,15-16H2,1H3,(H2,26,27)(H,28,31)
InChIKeyMDOKQUZBEWATKB-UHFFFAOYSA-N
XLogP2.72
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-[(2S)-2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]acetic acid
CID 70238012
(2S)-N-[(1-aminoisoquinolin-7-yl)methyl]-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 54572541
(2S)-N-benzyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 67621202
(2S)-N-[(4-aminofuro[3,2-c]pyridin-2-yl)methyl]-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide
CID 54251084
2-[[2-[2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
CID 22665855
N-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
CID 110851630
methyl N-[(1R)-2-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 91593167
methyl N-[(1S)-2-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 91474792
3-N-[(6-methoxynaphthalen-2-yl)methyl]piperidine-1,3-dicarboxamide
CID 43041664
(3R)-3-N-[(6-methoxynaphthalen-2-yl)methyl]piperidine-1,3-dicarboxamide
CID 30307956
(2R)-N-(furan-2-ylmethyl)-1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 38775053
N-[(4-methoxyphenyl)methyl]-1-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 162987527

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-7-yl)methyl]-1-[3-(4-methoxyphenyl)-2-oxopropyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-7-yl)methyl]-1-[3-(4-methoxyphenyl)-2-oxopropyl]pyrrolidine-2-carboxamide (CID 91236747) is N-[(1-aminoisoquinolin-7-yl)methyl]-1-[3-(4-methoxyphenyl)-2-oxopropyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-7-yl)methyl]-1-[3-(4-methoxyphenyl)-2-oxopropyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-7-yl)methyl]-1-[3-(4-methoxyphenyl)-2-oxopropyl]pyrrolidine-2-carboxamide is COc1ccc(CC(=O)CN2CCCC2C(=O)NCc2ccc3ccnc(N)c3c2)cc1.
What is the InChIKey of N-[(1-aminoisoquinolin-7-yl)methyl]-1-[3-(4-methoxyphenyl)-2-oxopropyl]pyrrolidine-2-carboxamide?
The InChIKey is MDOKQUZBEWATKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-32-21-8-5-17(6-9-21)13-20(30)16-29-12-2-3-23(29)25(31)28-15-18-4-7-19-10-11-27-24(26)22(19)14-18/h4-11,14,23H,2-3,12-13,15-16H2,1H3,(H2,26,27)(H,28,31).
What are the key properties of N-[(1-aminoisoquinolin-7-yl)methyl]-1-[3-(4-methoxyphenyl)-2-oxopropyl]pyrrolidine-2-carboxamide?
N-[(1-aminoisoquinolin-7-yl)methyl]-1-[3-(4-methoxyphenyl)-2-oxopropyl]pyrrolidine-2-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-7-yl)methyl]-1-[3-(4-methoxyphenyl)-2-oxopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 91236747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).