methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C27H31ClN4O3 — CID 164953734

IUPACmethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccc(Cl)cn4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H31ClN4O3/c1-16-7-10-22-23(31(16)27(34)35-3)11-12-24-26(22)30-25(14-20-9-8-19(28)15-29-20)32(24)21-6-4-5-18(13-21)17(2)33/h8-9,11-12,15-16,18,21H,4-7,10,13-14H2,1-3H3/t16-,18+,21+/m0/s1
InChIKeyVBIXIYSWFFRUDF-YRISNDGFSA-N
MW495.02 g/mol
LogP5.90
Rot. Bonds4

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164953734) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID164953734
Molecular FormulaC27H31ClN4O3
Molecular Weight495.02 g/mol
Exact Mass494.21
IUPAC Namemethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccc(Cl)cn4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H31ClN4O3/c1-16-7-10-22-23(31(16)27(34)35-3)11-12-24-26(22)30-25(14-20-9-8-19(28)15-29-20)32(24)21-6-4-5-18(13-21)17(2)33/h8-9,11-12,15-16,18,21H,4-7,10,13-14H2,1-3H3/t16-,18+,21+/m0/s1
InChIKeyVBIXIYSWFFRUDF-YRISNDGFSA-N
XLogP5.90
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate with MolForge

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Related Compounds

4-(4-(2-Chloro-6-methylphenylamino)imidazo[1,5-a]quinoxalin-8-yl)piperazine-1-carbaldehyde
CID 21994961
2-[2-(8-Chloroquinoxalin-2-yl)ethyl]-3-methylimidazo[4,5-f]quinoline
CID 70648619
2-[2-(5-Chloro-4,6-dimethylpyrimidin-2-yl)ethyl]-3-methylimidazo[4,5-f]quinoline
CID 70648737
3-(4-chlorophenyl)-1-[8-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 118396029
US10214519, Example 203
CID 134371897
US10214519, Example 311
CID 134371990
US10214519, Example 323
CID 134372001
US11292791, Example 749
CID 138479254
US11292791, Example 704
CID 138479309
US11292791, Example 75
CID 138479389
US11292791, Example 314
CID 138479429
US11292791, Example 318
CID 138479431

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164953734) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.
What is the SMILES notation for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(Cc4ccc(Cl)cn4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is VBIXIYSWFFRUDF-YRISNDGFSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c1-16-7-10-22-23(31(16)27(34)35-3)11-12-24-26(22)30-25(14-20-9-8-19(28)15-29-20)32(24)21-6-4-5-18(13-21)17(2)33/h8-9,11-12,15-16,18,21H,4-7,10,13-14H2,1-3H3/t16-,18+,21+/m0/s1.
What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 495.02 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164953734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).