1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]-4-methylpiperazine;quinoline-6-carboxylic acid

C41H41N3O2 — CID 174670037

IUPAC1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]-4-methylpiperazine;quinoline-6-carboxylic acid
SMILESCN1CCN(c2cccc(C3Cc4ccc5c(ccc6ccccc65)c4CC3(C)C)c2)CC1.O=C(O)c1ccc2ncccc2c1
InChIInChI=1S/C31H34N2.C10H7NO2/c1-31(2)21-29-23(12-14-27-26-10-5-4-7-22(26)11-13-28(27)29)20-30(31)24-8-6-9-25(19-24)33-17-15-32(3)16-18-33;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h4-14,19,30H,15-18,20-21H2,1-3H3;1-6H,(H,12,13)
InChIKeyPHOHKSUOLQECDI-UHFFFAOYSA-N
MW607.80 g/mol
LogP8.59
Rot. Bonds3

About 1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]-4-methylpiperazine;quinoline-6-carboxylic acid

1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]-4-methylpiperazine;quinoline-6-carboxylic acid (PubChem CID 174670037) has the molecular formula C41H41N3O2 and a molecular weight of 607.80 g/mol. Its IUPAC name is 1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]-4-methylpiperazine;quinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]-4-methylpiperazine;quinoline-6-carboxylic acid
PubChem CID174670037
Molecular FormulaC41H41N3O2
Molecular Weight607.80 g/mol
Exact Mass607.32
IUPAC Name1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]-4-methylpiperazine;quinoline-6-carboxylic acid
SMILESCN1CCN(c2cccc(C3Cc4ccc5c(ccc6ccccc65)c4CC3(C)C)c2)CC1.O=C(O)c1ccc2ncccc2c1
InChIInChI=1S/C31H34N2.C10H7NO2/c1-31(2)21-29-23(12-14-27-26-10-5-4-7-22(26)11-13-28(27)29)20-30(31)24-8-6-9-25(19-24)33-17-15-32(3)16-18-33;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h4-14,19,30H,15-18,20-21H2,1-3H3;1-6H,(H,12,13)
InChIKeyPHOHKSUOLQECDI-UHFFFAOYSA-N
XLogP8.59
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]-4-methylpiperazine;quinoline-6-carboxylic acid?
The IUPAC name of 1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]-4-methylpiperazine;quinoline-6-carboxylic acid (CID 174670037) is 1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]-4-methylpiperazine;quinoline-6-carboxylic acid.
What is the SMILES notation for 1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]-4-methylpiperazine;quinoline-6-carboxylic acid?
The canonical SMILES for 1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]-4-methylpiperazine;quinoline-6-carboxylic acid is CN1CCN(c2cccc(C3Cc4ccc5c(ccc6ccccc65)c4CC3(C)C)c2)CC1.O=C(O)c1ccc2ncccc2c1.
What is the InChIKey of 1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]-4-methylpiperazine;quinoline-6-carboxylic acid?
The InChIKey is PHOHKSUOLQECDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2.C10H7NO2/c1-31(2)21-29-23(12-14-27-26-10-5-4-7-22(26)11-13-28(27)29)20-30(31)24-8-6-9-25(19-24)33-17-15-32(3)16-18-33;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h4-14,19,30H,15-18,20-21H2,1-3H3;1-6H,(H,12,13).
What are the key properties of 1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]-4-methylpiperazine;quinoline-6-carboxylic acid?
1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]-4-methylpiperazine;quinoline-6-carboxylic acid has a molecular weight of 607.80 g/mol, XLogP of 8.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]-4-methylpiperazine;quinoline-6-carboxylic acid is sourced from PubChem (CID 174670037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).