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

C28H35N3O2 — CID 176983491

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

methyl (7S)-2-benzyl-3-[(1R,3R)-3-ethylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 176983491) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is methyl (7S)-2-benzyl-3-[(1R,3R)-3-ethylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-2-benzyl-3-[(1R,3R)-3-ethylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 176983491
• Molecular Formula: C28H35N3O2
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.27
• IUPAC Name: methyl (7S)-2-benzyl-3-[(1R,3R)-3-ethylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: CC[C@@H]1CCC[C@@H](n2c(Cc3ccccc3)nc3c4c(ccc32)N(C(=O)OC)[C@@H](C)CC4)C1
• InChI: InChI=1S/C28H35N3O2/c1-4-20-11-8-12-22(17-20)31-25-16-15-24-23(14-13-19(2)30(24)28(32)33-3)27(25)29-26(31)18-21-9-6-5-7-10-21/h5-7,9-10,15-16,19-20,22H,4,8,11-14,17-18H2,1-3H3/t19-,20+,22+/m0/s1
• InChIKey: YNXBZVDUEFWWIP-TUNNFDKTSA-N
• XLogP: 6.68
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-2-benzyl-3-[(1R,3R)-3-ethylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methyl (7S)-2-benzyl-3-[(1R,3R)-3-ethylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 176983491) is methyl (7S)-2-benzyl-3-[(1R,3R)-3-ethylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

What is the SMILES notation for methyl (7S)-2-benzyl-3-[(1R,3R)-3-ethylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methyl (7S)-2-benzyl-3-[(1R,3R)-3-ethylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is CC[C@@H]1CCC[C@@H](n2c(Cc3ccccc3)nc3c4c(ccc32)N(C(=O)OC)[C@@H](C)CC4)C1.

What is the InChIKey of methyl (7S)-2-benzyl-3-[(1R,3R)-3-ethylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is YNXBZVDUEFWWIP-TUNNFDKTSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-4-20-11-8-12-22(17-20)31-25-16-15-24-23(14-13-19(2)30(24)28(32)33-3)27(25)29-26(31)18-21-9-6-5-7-10-21/h5-7,9-10,15-16,19-20,22H,4,8,11-14,17-18H2,1-3H3/t19-,20+,22+/m0/s1.

What are the key properties of methyl (7S)-2-benzyl-3-[(1R,3R)-3-ethylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl (7S)-2-benzyl-3-[(1R,3R)-3-ethylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 445.61 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-2-benzyl-3-[(1R,3R)-3-ethylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 176983491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).