8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one

C34H40N2O4 — CID 16746411

IUPAC8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one
SMILESCOc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CCN1CCCC(C)C1)c1ccc(N(C)C)cc1
InChIInChI=1S/C34H40N2O4/c1-23-10-9-18-36(22-23)19-17-27(25-13-15-26(16-14-25)35(2)3)32-29(38-4)21-30(39-5)33-28(20-31(37)40-34(32)33)24-11-7-6-8-12-24/h6-8,11-16,20-21,23,27H,9-10,17-19,22H2,1-5H3
InChIKeyDIIOKAPUKRNPAJ-UHFFFAOYSA-N
MW540.70 g/mol
LogP6.80
Rot. Bonds9

About 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one

8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one (PubChem CID 16746411) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one.

Molecular Properties

Compound Name8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one
PubChem CID16746411
Molecular FormulaC34H40N2O4
Molecular Weight540.70 g/mol
Exact Mass540.30
IUPAC Name8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one
SMILESCOc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CCN1CCCC(C)C1)c1ccc(N(C)C)cc1
InChIInChI=1S/C34H40N2O4/c1-23-10-9-18-36(22-23)19-17-27(25-13-15-26(16-14-25)35(2)3)32-29(38-4)21-30(39-5)33-28(20-31(37)40-34(32)33)24-11-7-6-8-12-24/h6-8,11-16,20-21,23,27H,9-10,17-19,22H2,1-5H3
InChIKeyDIIOKAPUKRNPAJ-UHFFFAOYSA-N
XLogP6.80
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one?
The IUPAC name of 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one (CID 16746411) is 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one.
What is the SMILES notation for 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one?
The canonical SMILES for 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one is COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CCN1CCCC(C)C1)c1ccc(N(C)C)cc1.
What is the InChIKey of 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one?
The InChIKey is DIIOKAPUKRNPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O4/c1-23-10-9-18-36(22-23)19-17-27(25-13-15-26(16-14-25)35(2)3)32-29(38-4)21-30(39-5)33-28(20-31(37)40-34(32)33)24-11-7-6-8-12-24/h6-8,11-16,20-21,23,27H,9-10,17-19,22H2,1-5H3.
What are the key properties of 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one?
8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one has a molecular weight of 540.70 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one is sourced from PubChem (CID 16746411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).