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

C27H30N6O4 — CID 149128651

IUPACtrans-(1R,3R)-3-[(7S)-2-(1H-indazol-6-ylamino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Nc4ccc5cn[nH]c5c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H30N6O4/c1-15-6-9-20-22(32(15)27(36)37-2)10-11-23-24(20)30-26(29-18-8-7-17-14-28-31-21(17)13-18)33(23)19-5-3-4-16(12-19)25(34)35/h7-8,10-11,13-16,19H,3-6,9,12H2,1-2H3,(H,28,31)(H,29,30)(H,34,35)/t15-,16+,19+/m0/s1
InChIKeyRBTJDFWZAROJPI-FRQCXROJSA-N
MW502.58 g/mol
LogP5.38
Rot. Bonds4

About trans-(1R,3R)-3-[(7S)-2-(1H-indazol-6-ylamino)-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-(1H-indazol-6-ylamino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 149128651) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-(1H-indazol-6-ylamino)-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-(1H-indazol-6-ylamino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID149128651
Molecular FormulaC27H30N6O4
Molecular Weight502.58 g/mol
Exact Mass502.23
IUPAC Nametrans-(1R,3R)-3-[(7S)-2-(1H-indazol-6-ylamino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Nc4ccc5cn[nH]c5c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H30N6O4/c1-15-6-9-20-22(32(15)27(36)37-2)10-11-23-24(20)30-26(29-18-8-7-17-14-28-31-21(17)13-18)33(23)19-5-3-4-16(12-19)25(34)35/h7-8,10-11,13-16,19H,3-6,9,12H2,1-2H3,(H,28,31)(H,29,30)(H,34,35)/t15-,16+,19+/m0/s1
InChIKeyRBTJDFWZAROJPI-FRQCXROJSA-N
XLogP5.38
TPSA125.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze trans-(1R,3R)-3-[(7S)-2-(1H-indazol-6-ylamino)-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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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(7S)-2-(1H-indazol-6-ylamino)-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-(1H-indazol-6-ylamino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 149128651) is trans-(1R,3R)-3-[(7S)-2-(1H-indazol-6-ylamino)-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-(1H-indazol-6-ylamino)-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-(1H-indazol-6-ylamino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(Nc4ccc5cn[nH]c5c4)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-(1H-indazol-6-ylamino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is RBTJDFWZAROJPI-FRQCXROJSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-15-6-9-20-22(32(15)27(36)37-2)10-11-23-24(20)30-26(29-18-8-7-17-14-28-31-21(17)13-18)33(23)19-5-3-4-16(12-19)25(34)35/h7-8,10-11,13-16,19H,3-6,9,12H2,1-2H3,(H,28,31)(H,29,30)(H,34,35)/t15-,16+,19+/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(7S)-2-(1H-indazol-6-ylamino)-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-(1H-indazol-6-ylamino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 502.58 g/mol, XLogP of 5.38, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(7S)-2-(1H-indazol-6-ylamino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 149128651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).