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

C28H30N4O4 — CID 174211228

IUPACtrans-(1R,3R)-3-[2-[(2-cyanophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccccc4C#N)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CCC1C
InChIInChI=1S/C28H30N4O4/c1-17-10-11-22-23(31(17)28(35)36-2)12-13-24-26(22)30-25(15-18-6-3-4-7-20(18)16-29)32(24)21-9-5-8-19(14-21)27(33)34/h3-4,6-7,12-13,17,19,21H,5,8-11,14-15H2,1-2H3,(H,33,34)/t17?,19-,21-/m1/s1
InChIKeyNEMBUGYIGHGVME-FIALGKLESA-N
MW486.57 g/mol
LogP5.22
Rot. Bonds4

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

trans-(1R,3R)-3-[2-[(2-cyanophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 174211228) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is trans-(1R,3R)-3-[2-[(2-cyanophenyl)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-[2-[(2-cyanophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID174211228
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Nametrans-(1R,3R)-3-[2-[(2-cyanophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccccc4C#N)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CCC1C
InChIInChI=1S/C28H30N4O4/c1-17-10-11-22-23(31(17)28(35)36-2)12-13-24-26(22)30-25(15-18-6-3-4-7-20(18)16-29)32(24)21-9-5-8-19(14-21)27(33)34/h3-4,6-7,12-13,17,19,21H,5,8-11,14-15H2,1-2H3,(H,33,34)/t17?,19-,21-/m1/s1
InChIKeyNEMBUGYIGHGVME-FIALGKLESA-N
XLogP5.22
TPSA108.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze trans-(1R,3R)-3-[2-[(2-cyanophenyl)methyl]-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-[2-[(2-cyanophenyl)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-[2-[(2-cyanophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 174211228) is trans-(1R,3R)-3-[2-[(2-cyanophenyl)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-[2-[(2-cyanophenyl)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-[2-[(2-cyanophenyl)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(Cc4ccccc4C#N)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CCC1C.
What is the InChIKey of trans-(1R,3R)-3-[2-[(2-cyanophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is NEMBUGYIGHGVME-FIALGKLESA-N. The full InChI is InChI=1S/C28H30N4O4/c1-17-10-11-22-23(31(17)28(35)36-2)12-13-24-26(22)30-25(15-18-6-3-4-7-20(18)16-29)32(24)21-9-5-8-19(14-21)27(33)34/h3-4,6-7,12-13,17,19,21H,5,8-11,14-15H2,1-2H3,(H,33,34)/t17?,19-,21-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[2-[(2-cyanophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
trans-(1R,3R)-3-[2-[(2-cyanophenyl)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 486.57 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[2-[(2-cyanophenyl)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 174211228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).