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

C26H34N6O4 — CID 138479277

IUPACmethyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-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(CO)CC3)c2CC[C@@H]1C
InChIInChI=1S/C26H34N6O4/c1-18-4-5-20-21(32(18)26(35)36-2)6-7-22-25(20)28-23(10-15-30-12-3-11-27-30)31(22)16-24(34)29-13-8-19(17-33)9-14-29/h3,6-7,11-12,18-19,33H,4-5,8-10,13-17H2,1-2H3/t18-/m0/s1
InChIKeyUZOLPHXMFIOIMD-SFHVURJKSA-N
MW494.60 g/mol
LogP2.61
Rot. Bonds6

About methyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-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-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479277) has the molecular formula C26H34N6O4 and a molecular weight of 494.60 g/mol. Its IUPAC name is methyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-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-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID138479277
Molecular FormulaC26H34N6O4
Molecular Weight494.60 g/mol
Exact Mass494.26
IUPAC Namemethyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-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(CO)CC3)c2CC[C@@H]1C
InChIInChI=1S/C26H34N6O4/c1-18-4-5-20-21(32(18)26(35)36-2)6-7-22-25(20)28-23(10-15-30-12-3-11-27-30)31(22)16-24(34)29-13-8-19(17-33)9-14-29/h3,6-7,11-12,18-19,33H,4-5,8-10,13-17H2,1-2H3/t18-/m0/s1
InChIKeyUZOLPHXMFIOIMD-SFHVURJKSA-N
XLogP2.61
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-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-(hydroxymethyl)piperidin-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-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479277) is methyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-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-(hydroxymethyl)piperidin-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-(hydroxymethyl)piperidin-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(CO)CC3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-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 UZOLPHXMFIOIMD-SFHVURJKSA-N. The full InChI is InChI=1S/C26H34N6O4/c1-18-4-5-20-21(32(18)26(35)36-2)6-7-22-25(20)28-23(10-15-30-12-3-11-27-30)31(22)16-24(34)29-13-8-19(17-33)9-14-29/h3,6-7,11-12,18-19,33H,4-5,8-10,13-17H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-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-(hydroxymethyl)piperidin-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 494.60 g/mol, XLogP of 2.61, 6 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-(hydroxymethyl)piperidin-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 138479277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).