methyl (7S)-3-(azepan-4-yl)-7-methyl-2-(1-phenylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C28H36N4O2 — CID 138479456

IUPACmethyl (7S)-3-(azepan-4-yl)-7-methyl-2-(1-phenylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(C(C)Cc4ccccc4)n3C3CCCNCC3)c2CC[C@@H]1C
InChIInChI=1S/C28H36N4O2/c1-19(18-21-8-5-4-6-9-21)27-30-26-23-12-11-20(2)31(28(33)34-3)24(23)13-14-25(26)32(27)22-10-7-16-29-17-15-22/h4-6,8-9,13-14,19-20,22,29H,7,10-12,15-18H2,1-3H3/t19?,20-,22?/m0/s1
InChIKeySSODXDQRZAFRQH-FUHYEJFZSA-N
MW460.62 g/mol
LogP5.60
Rot. Bonds4

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

methyl (7S)-3-(azepan-4-yl)-7-methyl-2-(1-phenylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479456) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is methyl (7S)-3-(azepan-4-yl)-7-methyl-2-(1-phenylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-3-(azepan-4-yl)-7-methyl-2-(1-phenylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID138479456
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC Namemethyl (7S)-3-(azepan-4-yl)-7-methyl-2-(1-phenylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(C(C)Cc4ccccc4)n3C3CCCNCC3)c2CC[C@@H]1C
InChIInChI=1S/C28H36N4O2/c1-19(18-21-8-5-4-6-9-21)27-30-26-23-12-11-20(2)31(28(33)34-3)24(23)13-14-25(26)32(27)22-10-7-16-29-17-15-22/h4-6,8-9,13-14,19-20,22,29H,7,10-12,15-18H2,1-3H3/t19?,20-,22?/m0/s1
InChIKeySSODXDQRZAFRQH-FUHYEJFZSA-N
XLogP5.60
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-(azepan-4-yl)-7-methyl-2-(1-phenylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl (7S)-3-(azepan-4-yl)-7-methyl-2-(1-phenylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479456) is methyl (7S)-3-(azepan-4-yl)-7-methyl-2-(1-phenylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.
What is the SMILES notation for methyl (7S)-3-(azepan-4-yl)-7-methyl-2-(1-phenylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl (7S)-3-(azepan-4-yl)-7-methyl-2-(1-phenylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(C(C)Cc4ccccc4)n3C3CCCNCC3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-3-(azepan-4-yl)-7-methyl-2-(1-phenylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is SSODXDQRZAFRQH-FUHYEJFZSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-19(18-21-8-5-4-6-9-21)27-30-26-23-12-11-20(2)31(28(33)34-3)24(23)13-14-25(26)32(27)22-10-7-16-29-17-15-22/h4-6,8-9,13-14,19-20,22,29H,7,10-12,15-18H2,1-3H3/t19?,20-,22?/m0/s1.
What are the key properties of methyl (7S)-3-(azepan-4-yl)-7-methyl-2-(1-phenylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-3-(azepan-4-yl)-7-methyl-2-(1-phenylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 460.62 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-3-(azepan-4-yl)-7-methyl-2-(1-phenylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 138479456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).