1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one;methyl carbamate

C26H23ClN6O3 — CID 142294598

IUPAC1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one;methyl carbamate
SMILESCOC(N)=O.O=C1N(Cc2ncc3cc(Cl)ccc3c2-c2cncnc2)c2cnccc2C12CCC2
InChIInChI=1S/C24H18ClN5O.C2H5NO2/c25-17-2-3-18-15(8-17)11-29-20(22(18)16-9-27-14-28-10-16)13-30-21-12-26-7-4-19(21)24(23(30)31)5-1-6-24;1-5-2(3)4/h2-4,7-12,14H,1,5-6,13H2;1H3,(H2,3,4)
InChIKeyQCGOJJPOBHQBEU-UHFFFAOYSA-N
MW502.96 g/mol
LogP4.42
Rot. Bonds3

About 1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one;methyl carbamate

1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one;methyl carbamate (PubChem CID 142294598) has the molecular formula C26H23ClN6O3 and a molecular weight of 502.96 g/mol. Its IUPAC name is 1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one;methyl carbamate.

Molecular Properties

Compound Name1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one;methyl carbamate
PubChem CID142294598
Molecular FormulaC26H23ClN6O3
Molecular Weight502.96 g/mol
Exact Mass502.15
IUPAC Name1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one;methyl carbamate
SMILESCOC(N)=O.O=C1N(Cc2ncc3cc(Cl)ccc3c2-c2cncnc2)c2cnccc2C12CCC2
InChIInChI=1S/C24H18ClN5O.C2H5NO2/c25-17-2-3-18-15(8-17)11-29-20(22(18)16-9-27-14-28-10-16)13-30-21-12-26-7-4-19(21)24(23(30)31)5-1-6-24;1-5-2(3)4/h2-4,7-12,14H,1,5-6,13H2;1H3,(H2,3,4)
InChIKeyQCGOJJPOBHQBEU-UHFFFAOYSA-N
XLogP4.42
TPSA124.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.96
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl N-[1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[cyclobutane-3,3'-pyrrolo[2,3-c]pyridine]-1-yl]carbamate
CID 134298397
methyl 1'-[(7-chloro-4-pyridin-3-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
CID 126545102
(1-methylcyclopropyl) 2'-oxo-1'-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
CID 142294564
5-[3-[[2'-oxo-1-[2-(propylamino)acetyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide
CID 146637733
tert-butyl 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
CID 137371162
methyl 1'-[(4-bromo-7-chloroisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
CID 134298389
1'-(2-amino-3-hydroxypropanoyl)-1-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one
CID 134298555
5-[3-[[1-[(2S)-2-amino-3-hydroxypropanoyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide
CID 126546009
5-[3-[[1-(2-amino-3,3,3-trifluoropropanoyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide
CID 126546003
1-[[7-chloro-4-[(3E)-penta-1,3-dien-3-yl]isoquinolin-3-yl]methyl]-3-ethyl-3-propylpyrrolo[2,3-c]pyridin-2-one
CID 134305818
methyl 1'-[[4-(3-methylsulfanylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
CID 145240017
3-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
CID 134284170

Frequently Asked Questions

What is the IUPAC name of 1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one;methyl carbamate?
The IUPAC name of 1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one;methyl carbamate (CID 142294598) is 1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one;methyl carbamate.
What is the SMILES notation for 1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one;methyl carbamate?
The canonical SMILES for 1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one;methyl carbamate is COC(N)=O.O=C1N(Cc2ncc3cc(Cl)ccc3c2-c2cncnc2)c2cnccc2C12CCC2.
What is the InChIKey of 1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one;methyl carbamate?
The InChIKey is QCGOJJPOBHQBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O.C2H5NO2/c25-17-2-3-18-15(8-17)11-29-20(22(18)16-9-27-14-28-10-16)13-30-21-12-26-7-4-19(21)24(23(30)31)5-1-6-24;1-5-2(3)4/h2-4,7-12,14H,1,5-6,13H2;1H3,(H2,3,4).
What are the key properties of 1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one;methyl carbamate?
1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one;methyl carbamate has a molecular weight of 502.96 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one;methyl carbamate is sourced from PubChem (CID 142294598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).