3-[(7S)-2-[hydroxy(isoquinolin-3-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

C30H32N4O5 — CID 154593683

IUPAC3-[(7S)-2-[hydroxy(isoquinolin-3-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C(O)c4cc5ccccc5cn4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C30H32N4O5/c1-17-10-11-22-24(33(17)30(38)39-2)12-13-25-26(22)32-28(34(25)21-9-5-8-19(14-21)29(36)37)27(35)23-15-18-6-3-4-7-20(18)16-31-23/h3-4,6-7,12-13,15-17,19,21,27,35H,5,8-11,14H2,1-2H3,(H,36,37)/t17-,19?,21?,27?/m0/s1
InChIKeyFPEUVFGHEOYIEY-OSMMRRMVSA-N
MW528.61 g/mol
LogP5.39
Rot. Bonds4

About 3-[(7S)-2-[hydroxy(isoquinolin-3-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

3-[(7S)-2-[hydroxy(isoquinolin-3-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 154593683) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is 3-[(7S)-2-[hydroxy(isoquinolin-3-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(7S)-2-[hydroxy(isoquinolin-3-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID154593683
Molecular FormulaC30H32N4O5
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC Name3-[(7S)-2-[hydroxy(isoquinolin-3-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C(O)c4cc5ccccc5cn4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C30H32N4O5/c1-17-10-11-22-24(33(17)30(38)39-2)12-13-25-26(22)32-28(34(25)21-9-5-8-19(14-21)29(36)37)27(35)23-15-18-6-3-4-7-20(18)16-31-23/h3-4,6-7,12-13,15-17,19,21,27,35H,5,8-11,14H2,1-2H3,(H,36,37)/t17-,19?,21?,27?/m0/s1
InChIKeyFPEUVFGHEOYIEY-OSMMRRMVSA-N
XLogP5.39
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(7S)-2-[hydroxy(isoquinolin-3-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

US11292791, Example 449
CID 138478925
US11292791, Example 414
CID 138478927
US11292791, Example 484
CID 138479420
US11292791, Example 594
CID 138479591
US11292791, Example 407
CID 146685838
US11292791, Example 432
CID 146704342
US11292791, Example 478
CID 147223823
US11292791, Example 676
CID 147588680
US11292791, Example 488
CID 148004568
US11292791, Example 490
CID 151289875
US11292791, Example 434
CID 151879665
US11292791, Example 699
CID 153071624

Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-2-[hydroxy(isoquinolin-3-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(7S)-2-[hydroxy(isoquinolin-3-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 154593683) is 3-[(7S)-2-[hydroxy(isoquinolin-3-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(7S)-2-[hydroxy(isoquinolin-3-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(7S)-2-[hydroxy(isoquinolin-3-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(C(O)c4cc5ccccc5cn4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of 3-[(7S)-2-[hydroxy(isoquinolin-3-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is FPEUVFGHEOYIEY-OSMMRRMVSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-17-10-11-22-24(33(17)30(38)39-2)12-13-25-26(22)32-28(34(25)21-9-5-8-19(14-21)29(36)37)27(35)23-15-18-6-3-4-7-20(18)16-31-23/h3-4,6-7,12-13,15-17,19,21,27,35H,5,8-11,14H2,1-2H3,(H,36,37)/t17-,19?,21?,27?/m0/s1.
What are the key properties of 3-[(7S)-2-[hydroxy(isoquinolin-3-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
3-[(7S)-2-[hydroxy(isoquinolin-3-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 528.61 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-2-[hydroxy(isoquinolin-3-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 154593683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).