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

C25H34N6O3 — CID 138479190

IUPACmethyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN3CCC(O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C25H34N6O3/c1-18-4-5-20-21(31(18)25(33)34-2)6-7-22-24(20)27-23(10-15-29-12-3-11-26-29)30(22)17-16-28-13-8-19(32)9-14-28/h3,6-7,11-12,18-19,32H,4-5,8-10,13-17H2,1-2H3/t18-/m0/s1
InChIKeyMCIQQEKPCWVVBG-SFHVURJKSA-N
MW466.59 g/mol
LogP2.84
Rot. Bonds6

About methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)ethyl]-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)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479190) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)ethyl]-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)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID138479190
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Namemethyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN3CCC(O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C25H34N6O3/c1-18-4-5-20-21(31(18)25(33)34-2)6-7-22-24(20)27-23(10-15-29-12-3-11-26-29)30(22)17-16-28-13-8-19(32)9-14-28/h3,6-7,11-12,18-19,32H,4-5,8-10,13-17H2,1-2H3/t18-/m0/s1
InChIKeyMCIQQEKPCWVVBG-SFHVURJKSA-N
XLogP2.84
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)ethyl]-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)ethyl]-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)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479190) is methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)ethyl]-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)ethyl]-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)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN3CCC(O)CC3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is MCIQQEKPCWVVBG-SFHVURJKSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-18-4-5-20-21(31(18)25(33)34-2)6-7-22-24(20)27-23(10-15-29-12-3-11-26-29)30(22)17-16-28-13-8-19(32)9-14-28/h3,6-7,11-12,18-19,32H,4-5,8-10,13-17H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)ethyl]-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)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 466.59 g/mol, XLogP of 2.84, 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-hydroxypiperidin-1-yl)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 138479190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).