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

C29H34ClN3O5 — CID 160975772

IUPACmethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(2-chloro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc([C@H](O)c4ccc(OC)cc4Cl)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H34ClN3O5/c1-16-8-10-22-24(32(16)29(36)38-4)12-13-25-26(22)31-28(27(35)21-11-9-20(37-3)15-23(21)30)33(25)19-7-5-6-18(14-19)17(2)34/h9,11-13,15-16,18-19,27,35H,5-8,10,14H2,1-4H3/t16-,18+,19+,27+/m0/s1
InChIKeyRYFRQPCKPVKYNG-ZTMJLAGUSA-N
MW540.06 g/mol
LogP6.01
Rot. Bonds5

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

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(2-chloro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 160975772) has the molecular formula C29H34ClN3O5 and a molecular weight of 540.06 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(2-chloro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(2-chloro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID160975772
Molecular FormulaC29H34ClN3O5
Molecular Weight540.06 g/mol
Exact Mass539.22
IUPAC Namemethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(2-chloro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc([C@H](O)c4ccc(OC)cc4Cl)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H34ClN3O5/c1-16-8-10-22-24(32(16)29(36)38-4)12-13-25-26(22)31-28(27(35)21-11-9-20(37-3)15-23(21)30)33(25)19-7-5-6-18(14-19)17(2)34/h9,11-13,15-16,18-19,27,35H,5-8,10,14H2,1-4H3/t16-,18+,19+,27+/m0/s1
InChIKeyRYFRQPCKPVKYNG-ZTMJLAGUSA-N
XLogP6.01
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.06
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(2-chloro-4-methoxyphenyl)-hydroxymethyl]-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-[(R)-(2-chloro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 160975772) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(2-chloro-4-methoxyphenyl)-hydroxymethyl]-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-[(R)-(2-chloro-4-methoxyphenyl)-hydroxymethyl]-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-[(R)-(2-chloro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc([C@H](O)c4ccc(OC)cc4Cl)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-[(R)-(2-chloro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is RYFRQPCKPVKYNG-ZTMJLAGUSA-N. The full InChI is InChI=1S/C29H34ClN3O5/c1-16-8-10-22-24(32(16)29(36)38-4)12-13-25-26(22)31-28(27(35)21-11-9-20(37-3)15-23(21)30)33(25)19-7-5-6-18(14-19)17(2)34/h9,11-13,15-16,18-19,27,35H,5-8,10,14H2,1-4H3/t16-,18+,19+,27+/m0/s1.
What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(2-chloro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(2-chloro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 540.06 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(2-chloro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 160975772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).