(3S)-3-[[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-7,8-dihydro-5H-imidazo[4,5-g]isoquinolin-6-yl]methyl]morpholine

C34H40FN7O2 — CID 170344162

IUPAC(3S)-3-[[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-7,8-dihydro-5H-imidazo[4,5-g]isoquinolin-6-yl]methyl]morpholine
SMILESCC(COc1cccc2cc(-c3nc4cc5c(cc4n3C)CCN(C[C@H]3COCCN3)C5)n(CC3CC3)c12)n1cnc(F)c1
InChIInChI=1S/C34H40FN7O2/c1-22(41-18-32(35)37-21-41)19-44-31-5-3-4-25-14-30(42(33(25)31)15-23-6-7-23)34-38-28-12-26-16-40(17-27-20-43-11-9-36-27)10-8-24(26)13-29(28)39(34)2/h3-5,12-14,18,21-23,27,36H,6-11,15-17,19-20H2,1-2H3/t22?,27-/m0/s1
InChIKeyAMJSTZSCODMEGP-ZUILJJEPSA-N
MW597.74 g/mol
LogP4.93
Rot. Bonds9

About (3S)-3-[[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-7,8-dihydro-5H-imidazo[4,5-g]isoquinolin-6-yl]methyl]morpholine

(3S)-3-[[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-7,8-dihydro-5H-imidazo[4,5-g]isoquinolin-6-yl]methyl]morpholine (PubChem CID 170344162) has the molecular formula C34H40FN7O2 and a molecular weight of 597.74 g/mol. Its IUPAC name is (3S)-3-[[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-7,8-dihydro-5H-imidazo[4,5-g]isoquinolin-6-yl]methyl]morpholine.

Molecular Properties

Compound Name(3S)-3-[[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-7,8-dihydro-5H-imidazo[4,5-g]isoquinolin-6-yl]methyl]morpholine
PubChem CID170344162
Molecular FormulaC34H40FN7O2
Molecular Weight597.74 g/mol
Exact Mass597.32
IUPAC Name(3S)-3-[[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-7,8-dihydro-5H-imidazo[4,5-g]isoquinolin-6-yl]methyl]morpholine
SMILESCC(COc1cccc2cc(-c3nc4cc5c(cc4n3C)CCN(C[C@H]3COCCN3)C5)n(CC3CC3)c12)n1cnc(F)c1
InChIInChI=1S/C34H40FN7O2/c1-22(41-18-32(35)37-21-41)19-44-31-5-3-4-25-14-30(42(33(25)31)15-23-6-7-23)34-38-28-12-26-16-40(17-27-20-43-11-9-36-27)10-8-24(26)13-29(28)39(34)2/h3-5,12-14,18,21-23,27,36H,6-11,15-17,19-20H2,1-2H3/t22?,27-/m0/s1
InChIKeyAMJSTZSCODMEGP-ZUILJJEPSA-N
XLogP4.93
TPSA74.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.74
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-7,8-dihydro-5H-imidazo[4,5-g]isoquinolin-6-yl]methyl]morpholine?
The IUPAC name of (3S)-3-[[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-7,8-dihydro-5H-imidazo[4,5-g]isoquinolin-6-yl]methyl]morpholine (CID 170344162) is (3S)-3-[[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-7,8-dihydro-5H-imidazo[4,5-g]isoquinolin-6-yl]methyl]morpholine.
What is the SMILES notation for (3S)-3-[[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-7,8-dihydro-5H-imidazo[4,5-g]isoquinolin-6-yl]methyl]morpholine?
The canonical SMILES for (3S)-3-[[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-7,8-dihydro-5H-imidazo[4,5-g]isoquinolin-6-yl]methyl]morpholine is CC(COc1cccc2cc(-c3nc4cc5c(cc4n3C)CCN(C[C@H]3COCCN3)C5)n(CC3CC3)c12)n1cnc(F)c1.
What is the InChIKey of (3S)-3-[[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-7,8-dihydro-5H-imidazo[4,5-g]isoquinolin-6-yl]methyl]morpholine?
The InChIKey is AMJSTZSCODMEGP-ZUILJJEPSA-N. The full InChI is InChI=1S/C34H40FN7O2/c1-22(41-18-32(35)37-21-41)19-44-31-5-3-4-25-14-30(42(33(25)31)15-23-6-7-23)34-38-28-12-26-16-40(17-27-20-43-11-9-36-27)10-8-24(26)13-29(28)39(34)2/h3-5,12-14,18,21-23,27,36H,6-11,15-17,19-20H2,1-2H3/t22?,27-/m0/s1.
What are the key properties of (3S)-3-[[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-7,8-dihydro-5H-imidazo[4,5-g]isoquinolin-6-yl]methyl]morpholine?
(3S)-3-[[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-7,8-dihydro-5H-imidazo[4,5-g]isoquinolin-6-yl]methyl]morpholine has a molecular weight of 597.74 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-7,8-dihydro-5H-imidazo[4,5-g]isoquinolin-6-yl]methyl]morpholine is sourced from PubChem (CID 170344162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).