[1-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(4-hydroxybutyl)isoquinolin-7-yl]pyrrolidin-3-yl]carbamic acid

C28H32N6O4 — CID 137371234

IUPAC[1-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(4-hydroxybutyl)isoquinolin-7-yl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2ccc3c(CCCCO)c(Cn4c(=O)n(C5CC5)c5ccncc54)ncc3c2)C1
InChIInChI=1S/C28H32N6O4/c35-12-2-1-3-23-22-7-6-21(32-11-9-19(16-32)31-27(36)37)13-18(22)14-30-24(23)17-33-26-15-29-10-8-25(26)34(28(33)38)20-4-5-20/h6-8,10,13-15,19-20,31,35H,1-5,9,11-12,16-17H2,(H,36,37)
InChIKeyXOYJSMJMMGUZJS-UHFFFAOYSA-N
MW516.60 g/mol
LogP3.29
Rot. Bonds9

About [1-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(4-hydroxybutyl)isoquinolin-7-yl]pyrrolidin-3-yl]carbamic acid

[1-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(4-hydroxybutyl)isoquinolin-7-yl]pyrrolidin-3-yl]carbamic acid (PubChem CID 137371234) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is [1-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(4-hydroxybutyl)isoquinolin-7-yl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(4-hydroxybutyl)isoquinolin-7-yl]pyrrolidin-3-yl]carbamic acid
PubChem CID137371234
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC Name[1-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(4-hydroxybutyl)isoquinolin-7-yl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2ccc3c(CCCCO)c(Cn4c(=O)n(C5CC5)c5ccncc54)ncc3c2)C1
InChIInChI=1S/C28H32N6O4/c35-12-2-1-3-23-22-7-6-21(32-11-9-19(16-32)31-27(36)37)13-18(22)14-30-24(23)17-33-26-15-29-10-8-25(26)34(28(33)38)20-4-5-20/h6-8,10,13-15,19-20,31,35H,1-5,9,11-12,16-17H2,(H,36,37)
InChIKeyXOYJSMJMMGUZJS-UHFFFAOYSA-N
XLogP3.29
TPSA125.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[5,6-difluoro-3-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylic acid
CID 146590421
3-[(4-bromoisoquinolin-3-yl)methyl]-1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one
CID 163900066
[1-(2-amino-4-pyridinyl)pyrrolidin-3-yl]carbamic acid
CID 135335154
1-cyclopropyl-3-[(3-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]imidazo[4,5-c]pyridin-2-one
CID 67987627
(1-pyrimidin-4-ylpyrrolidin-3-yl)carbamic acid
CID 66765635
7-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-N-(2-methylsulfonylethyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 118737718
[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]carbamic acid
CID 155168148
3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
CID 118058548
1-cyclopropyl-3-[[4-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]quinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 130230374
[1-(3-bromo-4-iodophenyl)pyrrolidin-3-yl]carbamic acid
CID 170357486
[1-(4-amino-3-pyridinyl)piperidin-3-yl]carbamic acid
CID 70982126
3-[[7-chloro-4-(3-methylsulfonylpropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;ethane;propane
CID 144839567

Frequently Asked Questions

What is the IUPAC name of [1-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(4-hydroxybutyl)isoquinolin-7-yl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(4-hydroxybutyl)isoquinolin-7-yl]pyrrolidin-3-yl]carbamic acid (CID 137371234) is [1-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(4-hydroxybutyl)isoquinolin-7-yl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(4-hydroxybutyl)isoquinolin-7-yl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(4-hydroxybutyl)isoquinolin-7-yl]pyrrolidin-3-yl]carbamic acid is O=C(O)NC1CCN(c2ccc3c(CCCCO)c(Cn4c(=O)n(C5CC5)c5ccncc54)ncc3c2)C1.
What is the InChIKey of [1-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(4-hydroxybutyl)isoquinolin-7-yl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is XOYJSMJMMGUZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4/c35-12-2-1-3-23-22-7-6-21(32-11-9-19(16-32)31-27(36)37)13-18(22)14-30-24(23)17-33-26-15-29-10-8-25(26)34(28(33)38)20-4-5-20/h6-8,10,13-15,19-20,31,35H,1-5,9,11-12,16-17H2,(H,36,37).
What are the key properties of [1-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(4-hydroxybutyl)isoquinolin-7-yl]pyrrolidin-3-yl]carbamic acid?
[1-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(4-hydroxybutyl)isoquinolin-7-yl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 516.60 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(4-hydroxybutyl)isoquinolin-7-yl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 137371234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).