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

C28H34N4O5 — CID 138479727

IUPACtrans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-2-(2-methoxy-N-methylanilino)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(N(C)c4ccccc4OC)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H34N4O5/c1-17-12-13-20-21(31(17)28(35)37-4)14-15-23-25(20)29-27(30(2)22-10-5-6-11-24(22)36-3)32(23)19-9-7-8-18(16-19)26(33)34/h5-6,10-11,14-15,17-19H,7-9,12-13,16H2,1-4H3,(H,33,34)/t17-,18+,19+/m0/s1
InChIKeyKMMRUIFQVRRCDS-IPMKNSEASA-N
MW506.60 g/mol
LogP5.54
Rot. Bonds5

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

trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-2-(2-methoxy-N-methylanilino)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 138479727) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-2-(2-methoxy-N-methylanilino)-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)-6-methoxycarbonyl-2-(2-methoxy-N-methylanilino)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID138479727
Molecular FormulaC28H34N4O5
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC Nametrans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-2-(2-methoxy-N-methylanilino)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(N(C)c4ccccc4OC)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H34N4O5/c1-17-12-13-20-21(31(17)28(35)37-4)14-15-23-25(20)29-27(30(2)22-10-5-6-11-24(22)36-3)32(23)19-9-7-8-18(16-19)26(33)34/h5-6,10-11,14-15,17-19H,7-9,12-13,16H2,1-4H3,(H,33,34)/t17-,18+,19+/m0/s1
InChIKeyKMMRUIFQVRRCDS-IPMKNSEASA-N
XLogP5.54
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-2-(2-methoxy-N-methylanilino)-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)-6-methoxycarbonyl-2-(2-methoxy-N-methylanilino)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 138479727) is trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-2-(2-methoxy-N-methylanilino)-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)-6-methoxycarbonyl-2-(2-methoxy-N-methylanilino)-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)-6-methoxycarbonyl-2-(2-methoxy-N-methylanilino)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(N(C)c4ccccc4OC)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-2-(2-methoxy-N-methylanilino)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is KMMRUIFQVRRCDS-IPMKNSEASA-N. The full InChI is InChI=1S/C28H34N4O5/c1-17-12-13-20-21(31(17)28(35)37-4)14-15-23-25(20)29-27(30(2)22-10-5-6-11-24(22)36-3)32(23)19-9-7-8-18(16-19)26(33)34/h5-6,10-11,14-15,17-19H,7-9,12-13,16H2,1-4H3,(H,33,34)/t17-,18+,19+/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-2-(2-methoxy-N-methylanilino)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-2-(2-methoxy-N-methylanilino)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 506.60 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-2-(2-methoxy-N-methylanilino)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138479727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).