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

C25H32N6O4 — CID 138479276

IUPACmethyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)N3CCC(O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C25H32N6O4/c1-17-4-5-19-20(31(17)25(34)35-2)6-7-21-24(19)27-22(10-15-29-12-3-11-26-29)30(21)16-23(33)28-13-8-18(32)9-14-28/h3,6-7,11-12,17-18,32H,4-5,8-10,13-16H2,1-2H3/t17-/m0/s1
InChIKeyAPKKORCWULZVLD-KRWDZBQOSA-N
MW480.57 g/mol
LogP2.37
Rot. Bonds5

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

methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479276) has the molecular formula C25H32N6O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID138479276
Molecular FormulaC25H32N6O4
Molecular Weight480.57 g/mol
Exact Mass480.25
IUPAC Namemethyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)N3CCC(O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C25H32N6O4/c1-17-4-5-19-20(31(17)25(34)35-2)6-7-21-24(19)27-22(10-15-29-12-3-11-26-29)30(21)16-23(33)28-13-8-18(32)9-14-28/h3,6-7,11-12,17-18,32H,4-5,8-10,13-16H2,1-2H3/t17-/m0/s1
InChIKeyAPKKORCWULZVLD-KRWDZBQOSA-N
XLogP2.37
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-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-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479276) is methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.
What is the SMILES notation for methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)N3CCC(O)CC3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is APKKORCWULZVLD-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H32N6O4/c1-17-4-5-19-20(31(17)25(34)35-2)6-7-21-24(19)27-22(10-15-29-12-3-11-26-29)30(21)16-23(33)28-13-8-18(32)9-14-28/h3,6-7,11-12,17-18,32H,4-5,8-10,13-16H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 480.57 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 138479276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).