4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one;quinoline-3-carbonitrile

C38H31ClN4O — CID 174510062

IUPAC4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one;quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccccc2c1.O=C1CC2=C(C=CCC2)c2ccc3cc(N4CCN(c5ccccc5)CC4)cc(Cl)c3c21
InChIInChI=1S/C28H25ClN2O.C10H6N2/c29-25-18-22(31-14-12-30(13-15-31)21-7-2-1-3-8-21)16-20-10-11-24-23-9-5-4-6-19(23)17-26(32)28(24)27(20)25;11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-3,5,7-11,16,18H,4,6,12-15,17H2;1-5,7H
InChIKeyOXDICKBPBBDGKR-UHFFFAOYSA-N
MW595.15 g/mol
LogP8.62
Rot. Bonds2

About 4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one;quinoline-3-carbonitrile

4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one;quinoline-3-carbonitrile (PubChem CID 174510062) has the molecular formula C38H31ClN4O and a molecular weight of 595.15 g/mol. Its IUPAC name is 4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one;quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one;quinoline-3-carbonitrile
PubChem CID174510062
Molecular FormulaC38H31ClN4O
Molecular Weight595.15 g/mol
Exact Mass594.22
IUPAC Name4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one;quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccccc2c1.O=C1CC2=C(C=CCC2)c2ccc3cc(N4CCN(c5ccccc5)CC4)cc(Cl)c3c21
InChIInChI=1S/C28H25ClN2O.C10H6N2/c29-25-18-22(31-14-12-30(13-15-31)21-7-2-1-3-8-21)16-20-10-11-24-23-9-5-4-6-19(23)17-26(32)28(24)27(20)25;11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-3,5,7-11,16,18H,4,6,12-15,17H2;1-5,7H
InChIKeyOXDICKBPBBDGKR-UHFFFAOYSA-N
XLogP8.62
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.15
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one;quinoline-3-carbonitrile?
The IUPAC name of 4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one;quinoline-3-carbonitrile (CID 174510062) is 4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one;quinoline-3-carbonitrile.
What is the SMILES notation for 4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one;quinoline-3-carbonitrile?
The canonical SMILES for 4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one;quinoline-3-carbonitrile is N#Cc1cnc2ccccc2c1.O=C1CC2=C(C=CCC2)c2ccc3cc(N4CCN(c5ccccc5)CC4)cc(Cl)c3c21.
What is the InChIKey of 4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one;quinoline-3-carbonitrile?
The InChIKey is OXDICKBPBBDGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O.C10H6N2/c29-25-18-22(31-14-12-30(13-15-31)21-7-2-1-3-8-21)16-20-10-11-24-23-9-5-4-6-19(23)17-26(32)28(24)27(20)25;11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-3,5,7-11,16,18H,4,6,12-15,17H2;1-5,7H.
What are the key properties of 4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one;quinoline-3-carbonitrile?
4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one;quinoline-3-carbonitrile has a molecular weight of 595.15 g/mol, XLogP of 8.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one;quinoline-3-carbonitrile is sourced from PubChem (CID 174510062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).