2-[1-(cyclopropylmethyl)-7-[(2R)-2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one

C34H38FN7O3 — CID 170344189

IUPAC2-[1-(cyclopropylmethyl)-7-[(2R)-2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
SMILESC[C@H](COc1cccc2cc(-c3nc4cc5c(cc4n3C)CCN(C[C@H]3COCCN3)C5=O)n(CC3CC3)c12)n1cnc(F)c1
InChIInChI=1S/C34H38FN7O3/c1-21(41-17-31(35)37-20-41)18-45-30-5-3-4-24-13-29(42(32(24)30)15-22-6-7-22)33-38-27-14-26-23(12-28(27)39(33)2)8-10-40(34(26)43)16-25-19-44-11-9-36-25/h3-5,12-14,17,20-22,25,36H,6-11,15-16,18-19H2,1-2H3/t21-,25+/m1/s1
InChIKeyDMMISAFXPXAAAV-BWKNWUBXSA-N
MW611.72 g/mol
LogP4.57
Rot. Bonds9

About 2-[1-(cyclopropylmethyl)-7-[(2R)-2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one

2-[1-(cyclopropylmethyl)-7-[(2R)-2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one (PubChem CID 170344189) has the molecular formula C34H38FN7O3 and a molecular weight of 611.72 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)-7-[(2R)-2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one.

Molecular Properties

Compound Name2-[1-(cyclopropylmethyl)-7-[(2R)-2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
PubChem CID170344189
Molecular FormulaC34H38FN7O3
Molecular Weight611.72 g/mol
Exact Mass611.30
IUPAC Name2-[1-(cyclopropylmethyl)-7-[(2R)-2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
SMILESC[C@H](COc1cccc2cc(-c3nc4cc5c(cc4n3C)CCN(C[C@H]3COCCN3)C5=O)n(CC3CC3)c12)n1cnc(F)c1
InChIInChI=1S/C34H38FN7O3/c1-21(41-17-31(35)37-20-41)18-45-30-5-3-4-24-13-29(42(32(24)30)15-22-6-7-22)33-38-27-14-26-23(12-28(27)39(33)2)8-10-40(34(26)43)16-25-19-44-11-9-36-25/h3-5,12-14,17,20-22,25,36H,6-11,15-16,18-19H2,1-2H3/t21-,25+/m1/s1
InChIKeyDMMISAFXPXAAAV-BWKNWUBXSA-N
XLogP4.57
TPSA91.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.72
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1-(cyclopropylmethyl)-7-[(2R)-2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)-7-[(2R)-2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?
The IUPAC name of 2-[1-(cyclopropylmethyl)-7-[(2R)-2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one (CID 170344189) is 2-[1-(cyclopropylmethyl)-7-[(2R)-2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one.
What is the SMILES notation for 2-[1-(cyclopropylmethyl)-7-[(2R)-2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?
The canonical SMILES for 2-[1-(cyclopropylmethyl)-7-[(2R)-2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one is C[C@H](COc1cccc2cc(-c3nc4cc5c(cc4n3C)CCN(C[C@H]3COCCN3)C5=O)n(CC3CC3)c12)n1cnc(F)c1.
What is the InChIKey of 2-[1-(cyclopropylmethyl)-7-[(2R)-2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?
The InChIKey is DMMISAFXPXAAAV-BWKNWUBXSA-N. The full InChI is InChI=1S/C34H38FN7O3/c1-21(41-17-31(35)37-20-41)18-45-30-5-3-4-24-13-29(42(32(24)30)15-22-6-7-22)33-38-27-14-26-23(12-28(27)39(33)2)8-10-40(34(26)43)16-25-19-44-11-9-36-25/h3-5,12-14,17,20-22,25,36H,6-11,15-16,18-19H2,1-2H3/t21-,25+/m1/s1.
What are the key properties of 2-[1-(cyclopropylmethyl)-7-[(2R)-2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?
2-[1-(cyclopropylmethyl)-7-[(2R)-2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one has a molecular weight of 611.72 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropylmethyl)-7-[(2R)-2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 170344189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).