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

C28H32N4O5 — CID 147367401

IUPAC4-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyridin-2-yloxycyclopropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C4(Oc5ccccn5)CC4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C28H32N4O5/c1-17-6-11-20-21(31(17)27(35)36-2)12-13-22-24(20)30-26(28(14-15-28)37-23-5-3-4-16-29-23)32(22)19-9-7-18(8-10-19)25(33)34/h3-5,12-13,16-19H,6-11,14-15H2,1-2H3,(H,33,34)/t17-,18?,19?/m0/s1
InChIKeyDILBTBIYEGCJDD-VIQWUECVSA-N
MW504.59 g/mol
LogP5.22
Rot. Bonds5

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

4-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyridin-2-yloxycyclopropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 147367401) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is 4-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyridin-2-yloxycyclopropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyridin-2-yloxycyclopropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID147367401
Molecular FormulaC28H32N4O5
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Name4-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyridin-2-yloxycyclopropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C4(Oc5ccccn5)CC4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C28H32N4O5/c1-17-6-11-20-21(31(17)27(35)36-2)12-13-22-24(20)30-26(28(14-15-28)37-23-5-3-4-16-29-23)32(22)19-9-7-18(8-10-19)25(33)34/h3-5,12-13,16-19H,6-11,14-15H2,1-2H3,(H,33,34)/t17-,18?,19?/m0/s1
InChIKeyDILBTBIYEGCJDD-VIQWUECVSA-N
XLogP5.22
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyridin-2-yloxycyclopropyl)-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 4-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyridin-2-yloxycyclopropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyridin-2-yloxycyclopropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 147367401) is 4-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyridin-2-yloxycyclopropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyridin-2-yloxycyclopropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyridin-2-yloxycyclopropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(C4(Oc5ccccn5)CC4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C.
What is the InChIKey of 4-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyridin-2-yloxycyclopropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is DILBTBIYEGCJDD-VIQWUECVSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-17-6-11-20-21(31(17)27(35)36-2)12-13-22-24(20)30-26(28(14-15-28)37-23-5-3-4-16-29-23)32(22)19-9-7-18(8-10-19)25(33)34/h3-5,12-13,16-19H,6-11,14-15H2,1-2H3,(H,33,34)/t17-,18?,19?/m0/s1.
What are the key properties of 4-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyridin-2-yloxycyclopropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
4-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyridin-2-yloxycyclopropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 504.59 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyridin-2-yloxycyclopropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 147367401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).