[4-[2-[1-(6-cyano-5-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-phenylethyl]-1H-imidazol-5-yl]phenyl]carbamic acid

C31H27N5O3 — CID 118309589

IUPAC[4-[2-[1-(6-cyano-5-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-phenylethyl]-1H-imidazol-5-yl]phenyl]carbamic acid
SMILESN#Cc1ccc2c(c1C1CC1)CCN(C(Cc1ccccc1)c1ncc(-c3ccc(NC(=O)O)cc3)[nH]1)C2=O
InChIInChI=1S/C31H27N5O3/c32-17-22-10-13-25-24(28(22)21-6-7-21)14-15-36(30(25)37)27(16-19-4-2-1-3-5-19)29-33-18-26(35-29)20-8-11-23(12-9-20)34-31(38)39/h1-5,8-13,18,21,27,34H,6-7,14-16H2,(H,33,35)(H,38,39)
InChIKeyZDYQJNRBDGMROR-UHFFFAOYSA-N
MW517.59 g/mol
LogP5.90
Rot. Bonds7

About [4-[2-[1-(6-cyano-5-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-phenylethyl]-1H-imidazol-5-yl]phenyl]carbamic acid

[4-[2-[1-(6-cyano-5-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-phenylethyl]-1H-imidazol-5-yl]phenyl]carbamic acid (PubChem CID 118309589) has the molecular formula C31H27N5O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is [4-[2-[1-(6-cyano-5-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-phenylethyl]-1H-imidazol-5-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[2-[1-(6-cyano-5-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-phenylethyl]-1H-imidazol-5-yl]phenyl]carbamic acid
PubChem CID118309589
Molecular FormulaC31H27N5O3
Molecular Weight517.59 g/mol
Exact Mass517.21
IUPAC Name[4-[2-[1-(6-cyano-5-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-phenylethyl]-1H-imidazol-5-yl]phenyl]carbamic acid
SMILESN#Cc1ccc2c(c1C1CC1)CCN(C(Cc1ccccc1)c1ncc(-c3ccc(NC(=O)O)cc3)[nH]1)C2=O
InChIInChI=1S/C31H27N5O3/c32-17-22-10-13-25-24(28(22)21-6-7-21)14-15-36(30(25)37)27(16-19-4-2-1-3-5-19)29-33-18-26(35-29)20-8-11-23(12-9-20)34-31(38)39/h1-5,8-13,18,21,27,34H,6-7,14-16H2,(H,33,35)(H,38,39)
InChIKeyZDYQJNRBDGMROR-UHFFFAOYSA-N
XLogP5.90
TPSA122.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[1-(6-cyano-5-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-phenylethyl]-1H-imidazol-5-yl]phenyl]carbamic acid?
The IUPAC name of [4-[2-[1-(6-cyano-5-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-phenylethyl]-1H-imidazol-5-yl]phenyl]carbamic acid (CID 118309589) is [4-[2-[1-(6-cyano-5-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-phenylethyl]-1H-imidazol-5-yl]phenyl]carbamic acid.
What is the SMILES notation for [4-[2-[1-(6-cyano-5-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-phenylethyl]-1H-imidazol-5-yl]phenyl]carbamic acid?
The canonical SMILES for [4-[2-[1-(6-cyano-5-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-phenylethyl]-1H-imidazol-5-yl]phenyl]carbamic acid is N#Cc1ccc2c(c1C1CC1)CCN(C(Cc1ccccc1)c1ncc(-c3ccc(NC(=O)O)cc3)[nH]1)C2=O.
What is the InChIKey of [4-[2-[1-(6-cyano-5-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-phenylethyl]-1H-imidazol-5-yl]phenyl]carbamic acid?
The InChIKey is ZDYQJNRBDGMROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O3/c32-17-22-10-13-25-24(28(22)21-6-7-21)14-15-36(30(25)37)27(16-19-4-2-1-3-5-19)29-33-18-26(35-29)20-8-11-23(12-9-20)34-31(38)39/h1-5,8-13,18,21,27,34H,6-7,14-16H2,(H,33,35)(H,38,39).
What are the key properties of [4-[2-[1-(6-cyano-5-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-phenylethyl]-1H-imidazol-5-yl]phenyl]carbamic acid?
[4-[2-[1-(6-cyano-5-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-phenylethyl]-1H-imidazol-5-yl]phenyl]carbamic acid has a molecular weight of 517.59 g/mol, XLogP of 5.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[1-(6-cyano-5-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-phenylethyl]-1H-imidazol-5-yl]phenyl]carbamic acid is sourced from PubChem (CID 118309589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).