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

C26H36N6O3 — CID 138479191

IUPACmethyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-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(CO)CC3)c2CC[C@@H]1C
InChIInChI=1S/C26H36N6O3/c1-19-4-5-21-22(32(19)26(34)35-2)6-7-23-25(21)28-24(10-15-30-12-3-11-27-30)31(23)17-16-29-13-8-20(18-33)9-14-29/h3,6-7,11-12,19-20,33H,4-5,8-10,13-18H2,1-2H3/t19-/m0/s1
InChIKeyYJPKKDCANLGJIM-IBGZPJMESA-N
MW480.61 g/mol
LogP3.09
Rot. Bonds7

About methyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-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-(hydroxymethyl)piperidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479191) has the molecular formula C26H36N6O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is methyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-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-(hydroxymethyl)piperidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID138479191
Molecular FormulaC26H36N6O3
Molecular Weight480.61 g/mol
Exact Mass480.28
IUPAC Namemethyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-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(CO)CC3)c2CC[C@@H]1C
InChIInChI=1S/C26H36N6O3/c1-19-4-5-21-22(32(19)26(34)35-2)6-7-23-25(21)28-24(10-15-30-12-3-11-27-30)31(23)17-16-29-13-8-20(18-33)9-14-29/h3,6-7,11-12,19-20,33H,4-5,8-10,13-18H2,1-2H3/t19-/m0/s1
InChIKeyYJPKKDCANLGJIM-IBGZPJMESA-N
XLogP3.09
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-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-(hydroxymethyl)piperidin-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-(hydroxymethyl)piperidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479191) is methyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-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-(hydroxymethyl)piperidin-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-(hydroxymethyl)piperidin-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(CO)CC3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is YJPKKDCANLGJIM-IBGZPJMESA-N. The full InChI is InChI=1S/C26H36N6O3/c1-19-4-5-21-22(32(19)26(34)35-2)6-7-23-25(21)28-24(10-15-30-12-3-11-27-30)31(23)17-16-29-13-8-20(18-33)9-14-29/h3,6-7,11-12,19-20,33H,4-5,8-10,13-18H2,1-2H3/t19-/m0/s1.
What are the key properties of methyl (7S)-3-[2-[4-(hydroxymethyl)piperidin-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-(hydroxymethyl)piperidin-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 480.61 g/mol, XLogP of 3.09, 7 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]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 138479191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).