methyl N-[(1R)-2-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C25H27N5O4 — CID 91593167

IUPACmethyl N-[(1R)-2-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCCC1C(=O)NCc1ccc2c(N)nccc2c1)c1ccccc1
InChIInChI=1S/C25H27N5O4/c1-34-25(33)29-21(17-6-3-2-4-7-17)24(32)30-13-5-8-20(30)23(31)28-15-16-9-10-19-18(14-16)11-12-27-22(19)26/h2-4,6-7,9-12,14,20-21H,5,8,13,15H2,1H3,(H2,26,27)(H,28,31)(H,29,33)/t20?,21-/m1/s1
InChIKeyUVICIAUWWQPIDT-BPGUCPLFSA-N
MW461.52 g/mol
LogP2.52
Rot. Bonds6

About methyl N-[(1R)-2-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 91593167) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is methyl N-[(1R)-2-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID91593167
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Namemethyl N-[(1R)-2-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCCC1C(=O)NCc1ccc2c(N)nccc2c1)c1ccccc1
InChIInChI=1S/C25H27N5O4/c1-34-25(33)29-21(17-6-3-2-4-7-17)24(32)30-13-5-8-20(30)23(31)28-15-16-9-10-19-18(14-16)11-12-27-22(19)26/h2-4,6-7,9-12,14,20-21H,5,8,13,15H2,1H3,(H2,26,27)(H,28,31)(H,29,33)/t20?,21-/m1/s1
InChIKeyUVICIAUWWQPIDT-BPGUCPLFSA-N
XLogP2.52
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[(1S)-2-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 91474792
tert-butyl N-[(1R)-2-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 54572064
tert-butyl N-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 90955518
(2S)-N-[(1-aminoisoquinolin-7-yl)methyl]-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 54572541
(2S)-1-[2-acetamido-2-(2-chlorophenyl)acetyl]-N-[(1-aminoisoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide
CID 54545825
1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[(1-aminoisoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide
CID 18430810
benzyl N-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 54339679
1-(2-amino-2-cyclohexylacetyl)-N-[(1-aminoisoquinolin-6-yl)methyl]azetidine-2-carboxamide;dihydrochloride
CID 175133761
ethyl 2-[[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate
CID 22969245
methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamate
CID 59616659
methyl N-[(1R)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 71164933
2-[[1-[(2S)-2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]acetic acid
CID 70238012

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 91593167) is methyl N-[(1R)-2-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCCC1C(=O)NCc1ccc2c(N)nccc2c1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is UVICIAUWWQPIDT-BPGUCPLFSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-34-25(33)29-21(17-6-3-2-4-7-17)24(32)30-13-5-8-20(30)23(31)28-15-16-9-10-19-18(14-16)11-12-27-22(19)26/h2-4,6-7,9-12,14,20-21H,5,8,13,15H2,1H3,(H2,26,27)(H,28,31)(H,29,33)/t20?,21-/m1/s1.
What are the key properties of methyl N-[(1R)-2-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 461.52 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 91593167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).