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

C28H31F2N3O4 — CID 150919219

IUPACtrans-(1R,3R)-3-[(7S)-2-[2-(3,4-difluorophenyl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(CCc4ccc(F)c(F)c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H31F2N3O4/c1-16-6-9-20-23(32(16)28(36)37-2)11-12-24-26(20)31-25(13-8-17-7-10-21(29)22(30)14-17)33(24)19-5-3-4-18(15-19)27(34)35/h7,10-12,14,16,18-19H,3-6,8-9,13,15H2,1-2H3,(H,34,35)/t16-,18+,19+/m0/s1
InChIKeyLDQVXQPSWRCTQH-QXAKKESOSA-N
MW511.57 g/mol
LogP5.82
Rot. Bonds5

About trans-(1R,3R)-3-[(7S)-2-[2-(3,4-difluorophenyl)ethyl]-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-[2-(3,4-difluorophenyl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 150919219) has the molecular formula C28H31F2N3O4 and a molecular weight of 511.57 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-[2-(3,4-difluorophenyl)ethyl]-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-[2-(3,4-difluorophenyl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID150919219
Molecular FormulaC28H31F2N3O4
Molecular Weight511.57 g/mol
Exact Mass511.23
IUPAC Nametrans-(1R,3R)-3-[(7S)-2-[2-(3,4-difluorophenyl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(CCc4ccc(F)c(F)c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H31F2N3O4/c1-16-6-9-20-23(32(16)28(36)37-2)11-12-24-26(20)31-25(13-8-17-7-10-21(29)22(30)14-17)33(24)19-5-3-4-18(15-19)27(34)35/h7,10-12,14,16,18-19H,3-6,8-9,13,15H2,1-2H3,(H,34,35)/t16-,18+,19+/m0/s1
InChIKeyLDQVXQPSWRCTQH-QXAKKESOSA-N
XLogP5.82
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze trans-(1R,3R)-3-[(7S)-2-[2-(3,4-difluorophenyl)ethyl]-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-[2-(3,4-difluorophenyl)ethyl]-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-[2-(3,4-difluorophenyl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 150919219) is trans-(1R,3R)-3-[(7S)-2-[2-(3,4-difluorophenyl)ethyl]-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-[2-(3,4-difluorophenyl)ethyl]-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-[2-(3,4-difluorophenyl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(CCc4ccc(F)c(F)c4)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-[2-(3,4-difluorophenyl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is LDQVXQPSWRCTQH-QXAKKESOSA-N. The full InChI is InChI=1S/C28H31F2N3O4/c1-16-6-9-20-23(32(16)28(36)37-2)11-12-24-26(20)31-25(13-8-17-7-10-21(29)22(30)14-17)33(24)19-5-3-4-18(15-19)27(34)35/h7,10-12,14,16,18-19H,3-6,8-9,13,15H2,1-2H3,(H,34,35)/t16-,18+,19+/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(7S)-2-[2-(3,4-difluorophenyl)ethyl]-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-[2-(3,4-difluorophenyl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 511.57 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(7S)-2-[2-(3,4-difluorophenyl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 150919219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).