trans-(1R,3R)-3-[(7S)-2-[(R)-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 147542534

IUPACtrans-(1R,3R)-3-[(7S)-2-[(R)-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@H](O)c4cc5ccccc5cn4)n3[C@@H]3CCC[C@@H](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-VLSCCVFBSA-N
MW528.61 g/mol
LogP5.39
Rot. Bonds4

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

trans-(1R,3R)-3-[(7S)-2-[(R)-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 147542534) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-[(R)-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 Nametrans-(1R,3R)-3-[(7S)-2-[(R)-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 CID147542534
Molecular FormulaC30H32N4O5
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC Nametrans-(1R,3R)-3-[(7S)-2-[(R)-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@H](O)c4cc5ccccc5cn4)n3[C@@H]3CCC[C@@H](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-VLSCCVFBSA-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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(7S)-2-[(R)-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 trans-(1R,3R)-3-[(7S)-2-[(R)-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 147542534) is trans-(1R,3R)-3-[(7S)-2-[(R)-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 trans-(1R,3R)-3-[(7S)-2-[(R)-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 trans-(1R,3R)-3-[(7S)-2-[(R)-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@H](O)c4cc5ccccc5cn4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of trans-(1R,3R)-3-[(7S)-2-[(R)-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-VLSCCVFBSA-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 trans-(1R,3R)-3-[(7S)-2-[(R)-hydroxy(isoquinolin-3-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
trans-(1R,3R)-3-[(7S)-2-[(R)-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 trans-(1R,3R)-3-[(7S)-2-[(R)-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 147542534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).