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

C26H29ClN4O4 — CID 174212943

IUPACtrans-(1R,3R)-3-[2-(3-chloroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Nc4cccc(Cl)c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CCC1C
InChIInChI=1S/C26H29ClN4O4/c1-15-9-10-20-21(30(15)26(34)35-2)11-12-22-23(20)29-25(28-18-7-4-6-17(27)14-18)31(22)19-8-3-5-16(13-19)24(32)33/h4,6-7,11-12,14-16,19H,3,5,8-10,13H2,1-2H3,(H,28,29)(H,32,33)/t15?,16-,19-/m1/s1
InChIKeyIIBPTHUAQTYNPQ-HFLHWUEFSA-N
MW497.00 g/mol
LogP6.16
Rot. Bonds4

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

trans-(1R,3R)-3-[2-(3-chloroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 174212943) has the molecular formula C26H29ClN4O4 and a molecular weight of 497.00 g/mol. Its IUPAC name is trans-(1R,3R)-3-[2-(3-chloroanilino)-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-[2-(3-chloroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID174212943
Molecular FormulaC26H29ClN4O4
Molecular Weight497.00 g/mol
Exact Mass496.19
IUPAC Nametrans-(1R,3R)-3-[2-(3-chloroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Nc4cccc(Cl)c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CCC1C
InChIInChI=1S/C26H29ClN4O4/c1-15-9-10-20-21(30(15)26(34)35-2)11-12-22-23(20)29-25(28-18-7-4-6-17(27)14-18)31(22)19-8-3-5-16(13-19)24(32)33/h4,6-7,11-12,14-16,19H,3,5,8-10,13H2,1-2H3,(H,28,29)(H,32,33)/t15?,16-,19-/m1/s1
InChIKeyIIBPTHUAQTYNPQ-HFLHWUEFSA-N
XLogP6.16
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.00
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[2-(3-chloroanilino)-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-[2-(3-chloroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 174212943) is trans-(1R,3R)-3-[2-(3-chloroanilino)-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-[2-(3-chloroanilino)-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-[2-(3-chloroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(Nc4cccc(Cl)c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CCC1C.
What is the InChIKey of trans-(1R,3R)-3-[2-(3-chloroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is IIBPTHUAQTYNPQ-HFLHWUEFSA-N. The full InChI is InChI=1S/C26H29ClN4O4/c1-15-9-10-20-21(30(15)26(34)35-2)11-12-22-23(20)29-25(28-18-7-4-6-17(27)14-18)31(22)19-8-3-5-16(13-19)24(32)33/h4,6-7,11-12,14-16,19H,3,5,8-10,13H2,1-2H3,(H,28,29)(H,32,33)/t15?,16-,19-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[2-(3-chloroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
trans-(1R,3R)-3-[2-(3-chloroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 497.00 g/mol, XLogP of 6.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[2-(3-chloroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174212943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).