1-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2,4-dihydro-1H-chrysen-3-one;quinoxaline-6-carboxylic acid

C43H42ClN3O5 — CID 174601923

IUPAC1-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2,4-dihydro-1H-chrysen-3-one;quinoxaline-6-carboxylic acid
SMILESCCOc1cc(CN2CCC(C3CC(=O)Cc4c3ccc3c4ccc4ccccc43)CC2)cc(OCC)c1Cl.O=C(O)c1ccc2nccnc2c1
InChIInChI=1S/C34H36ClNO3.C9H6N2O2/c1-3-38-32-17-22(18-33(34(32)35)39-4-2)21-36-15-13-24(14-16-36)30-19-25(37)20-31-28-10-9-23-7-5-6-8-26(23)27(28)11-12-29(30)31;12-9(13)6-1-2-7-8(5-6)11-4-3-10-7/h5-12,17-18,24,30H,3-4,13-16,19-21H2,1-2H3;1-5H,(H,12,13)
InChIKeyVOZRCCBLQIAPEP-UHFFFAOYSA-N
MW716.28 g/mol
LogP9.28
Rot. Bonds8

About 1-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2,4-dihydro-1H-chrysen-3-one;quinoxaline-6-carboxylic acid

1-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2,4-dihydro-1H-chrysen-3-one;quinoxaline-6-carboxylic acid (PubChem CID 174601923) has the molecular formula C43H42ClN3O5 and a molecular weight of 716.28 g/mol. Its IUPAC name is 1-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2,4-dihydro-1H-chrysen-3-one;quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2,4-dihydro-1H-chrysen-3-one;quinoxaline-6-carboxylic acid
PubChem CID174601923
Molecular FormulaC43H42ClN3O5
Molecular Weight716.28 g/mol
Exact Mass715.28
IUPAC Name1-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2,4-dihydro-1H-chrysen-3-one;quinoxaline-6-carboxylic acid
SMILESCCOc1cc(CN2CCC(C3CC(=O)Cc4c3ccc3c4ccc4ccccc43)CC2)cc(OCC)c1Cl.O=C(O)c1ccc2nccnc2c1
InChIInChI=1S/C34H36ClNO3.C9H6N2O2/c1-3-38-32-17-22(18-33(34(32)35)39-4-2)21-36-15-13-24(14-16-36)30-19-25(37)20-31-28-10-9-23-7-5-6-8-26(23)27(28)11-12-29(30)31;12-9(13)6-1-2-7-8(5-6)11-4-3-10-7/h5-12,17-18,24,30H,3-4,13-16,19-21H2,1-2H3;1-5H,(H,12,13)
InChIKeyVOZRCCBLQIAPEP-UHFFFAOYSA-N
XLogP9.28
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.28
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2,4-dihydro-1H-chrysen-3-one;quinoxaline-6-carboxylic acid?
The IUPAC name of 1-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2,4-dihydro-1H-chrysen-3-one;quinoxaline-6-carboxylic acid (CID 174601923) is 1-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2,4-dihydro-1H-chrysen-3-one;quinoxaline-6-carboxylic acid.
What is the SMILES notation for 1-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2,4-dihydro-1H-chrysen-3-one;quinoxaline-6-carboxylic acid?
The canonical SMILES for 1-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2,4-dihydro-1H-chrysen-3-one;quinoxaline-6-carboxylic acid is CCOc1cc(CN2CCC(C3CC(=O)Cc4c3ccc3c4ccc4ccccc43)CC2)cc(OCC)c1Cl.O=C(O)c1ccc2nccnc2c1.
What is the InChIKey of 1-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2,4-dihydro-1H-chrysen-3-one;quinoxaline-6-carboxylic acid?
The InChIKey is VOZRCCBLQIAPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClNO3.C9H6N2O2/c1-3-38-32-17-22(18-33(34(32)35)39-4-2)21-36-15-13-24(14-16-36)30-19-25(37)20-31-28-10-9-23-7-5-6-8-26(23)27(28)11-12-29(30)31;12-9(13)6-1-2-7-8(5-6)11-4-3-10-7/h5-12,17-18,24,30H,3-4,13-16,19-21H2,1-2H3;1-5H,(H,12,13).
What are the key properties of 1-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2,4-dihydro-1H-chrysen-3-one;quinoxaline-6-carboxylic acid?
1-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2,4-dihydro-1H-chrysen-3-one;quinoxaline-6-carboxylic acid has a molecular weight of 716.28 g/mol, XLogP of 9.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2,4-dihydro-1H-chrysen-3-one;quinoxaline-6-carboxylic acid is sourced from PubChem (CID 174601923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).