6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]-4-[(3R)-3-methoxypyrrolidin-1-yl]quinoline

C37H36N4O — CID 68812272

IUPAC6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]-4-[(3R)-3-methoxypyrrolidin-1-yl]quinoline
SMILESCO[C@@H]1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)nc4C)cc23)C1
InChIInChI=1S/C37H36N4O/c1-27-34(28-18-19-35-33(24-28)36(20-22-38-35)40-23-21-32(25-40)42-2)26-41(39-27)37(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-16,18-20,22,24,26,31-32H,17,21,23,25H2,1-2H3/t31?,32-/m1/s1
InChIKeyUWDMOJHEYVYYSO-IADGFXSZSA-N
MW552.72 g/mol
LogP7.56
Rot. Bonds7

About 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]-4-[(3R)-3-methoxypyrrolidin-1-yl]quinoline

6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]-4-[(3R)-3-methoxypyrrolidin-1-yl]quinoline (PubChem CID 68812272) has the molecular formula C37H36N4O and a molecular weight of 552.72 g/mol. Its IUPAC name is 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]-4-[(3R)-3-methoxypyrrolidin-1-yl]quinoline.

Molecular Properties

Compound Name6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]-4-[(3R)-3-methoxypyrrolidin-1-yl]quinoline
PubChem CID68812272
Molecular FormulaC37H36N4O
Molecular Weight552.72 g/mol
Exact Mass552.29
IUPAC Name6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]-4-[(3R)-3-methoxypyrrolidin-1-yl]quinoline
SMILESCO[C@@H]1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)nc4C)cc23)C1
InChIInChI=1S/C37H36N4O/c1-27-34(28-18-19-35-33(24-28)36(20-22-38-35)40-23-21-32(25-40)42-2)26-41(39-27)37(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-16,18-20,22,24,26,31-32H,17,21,23,25H2,1-2H3/t31?,32-/m1/s1
InChIKeyUWDMOJHEYVYYSO-IADGFXSZSA-N
XLogP7.56
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]-4-[(3R)-3-methoxypyrrolidin-1-yl]quinoline?
The IUPAC name of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]-4-[(3R)-3-methoxypyrrolidin-1-yl]quinoline (CID 68812272) is 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]-4-[(3R)-3-methoxypyrrolidin-1-yl]quinoline.
What is the SMILES notation for 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]-4-[(3R)-3-methoxypyrrolidin-1-yl]quinoline?
The canonical SMILES for 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]-4-[(3R)-3-methoxypyrrolidin-1-yl]quinoline is CO[C@@H]1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)nc4C)cc23)C1.
What is the InChIKey of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]-4-[(3R)-3-methoxypyrrolidin-1-yl]quinoline?
The InChIKey is UWDMOJHEYVYYSO-IADGFXSZSA-N. The full InChI is InChI=1S/C37H36N4O/c1-27-34(28-18-19-35-33(24-28)36(20-22-38-35)40-23-21-32(25-40)42-2)26-41(39-27)37(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-16,18-20,22,24,26,31-32H,17,21,23,25H2,1-2H3/t31?,32-/m1/s1.
What are the key properties of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]-4-[(3R)-3-methoxypyrrolidin-1-yl]quinoline?
6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]-4-[(3R)-3-methoxypyrrolidin-1-yl]quinoline has a molecular weight of 552.72 g/mol, XLogP of 7.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-methylpyrazol-4-yl]-4-[(3R)-3-methoxypyrrolidin-1-yl]quinoline is sourced from PubChem (CID 68812272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).