6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline

C36H35N5 — CID 68812028

IUPAC6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline
SMILESCN1CCN(c2ccnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)c4)cc23)CC1
InChIInChI=1S/C36H35N5/c1-39-21-23-40(24-22-39)35-19-20-37-34-18-17-28(25-33(34)35)29-26-38-41(27-29)36(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32/h2-15,17-20,25-27,32H,16,21-24H2,1H3
InChIKeyRACBIOKIXIJOIK-UHFFFAOYSA-N
MW537.71 g/mol
LogP6.77
Rot. Bonds6

About 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline

6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline (PubChem CID 68812028) has the molecular formula C36H35N5 and a molecular weight of 537.71 g/mol. Its IUPAC name is 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline.

Molecular Properties

Compound Name6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline
PubChem CID68812028
Molecular FormulaC36H35N5
Molecular Weight537.71 g/mol
Exact Mass537.29
IUPAC Name6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline
SMILESCN1CCN(c2ccnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)c4)cc23)CC1
InChIInChI=1S/C36H35N5/c1-39-21-23-40(24-22-39)35-19-20-37-34-18-17-28(25-33(34)35)29-26-38-41(27-29)36(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32/h2-15,17-20,25-27,32H,16,21-24H2,1H3
InChIKeyRACBIOKIXIJOIK-UHFFFAOYSA-N
XLogP6.77
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.71
LogP ≤ 56.77
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]pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline?
The IUPAC name of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline (CID 68812028) is 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline.
What is the SMILES notation for 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline?
The canonical SMILES for 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline is CN1CCN(c2ccnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)c4)cc23)CC1.
What is the InChIKey of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline?
The InChIKey is RACBIOKIXIJOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5/c1-39-21-23-40(24-22-39)35-19-20-37-34-18-17-28(25-33(34)35)29-26-38-41(27-29)36(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32/h2-15,17-20,25-27,32H,16,21-24H2,1H3.
What are the key properties of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline?
6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline has a molecular weight of 537.71 g/mol, XLogP of 6.77, 6 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]pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline is sourced from PubChem (CID 68812028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).