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

C35H44N2O5 — CID 16746267

IUPAC8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
SMILESCOc1ccc(C2CC(=O)Oc3c(C(CCN4CCCC(C)C4)c4ccc(N(C)C)cc4)c(OC)cc(OC)c32)cc1
InChIInChI=1S/C35H44N2O5/c1-23-8-7-18-37(22-23)19-17-28(24-9-13-26(14-10-24)36(2)3)33-30(40-5)21-31(41-6)34-29(20-32(38)42-35(33)34)25-11-15-27(39-4)16-12-25/h9-16,21,23,28-29H,7-8,17-20,22H2,1-6H3
InChIKeyKTJZESHDLXWFPF-UHFFFAOYSA-N
MW572.75 g/mol
LogP6.47
Rot. Bonds10

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

8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one (PubChem CID 16746267) has the molecular formula C35H44N2O5 and a molecular weight of 572.75 g/mol. Its IUPAC name is 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
PubChem CID16746267
Molecular FormulaC35H44N2O5
Molecular Weight572.75 g/mol
Exact Mass572.33
IUPAC Name8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
SMILESCOc1ccc(C2CC(=O)Oc3c(C(CCN4CCCC(C)C4)c4ccc(N(C)C)cc4)c(OC)cc(OC)c32)cc1
InChIInChI=1S/C35H44N2O5/c1-23-8-7-18-37(22-23)19-17-28(24-9-13-26(14-10-24)36(2)3)33-30(40-5)21-31(41-6)34-29(20-32(38)42-35(33)34)25-11-15-27(39-4)16-12-25/h9-16,21,23,28-29H,7-8,17-20,22H2,1-6H3
InChIKeyKTJZESHDLXWFPF-UHFFFAOYSA-N
XLogP6.47
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-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-(4-methoxyphenyl)-3,4-dihydrochromen-2-one?
The IUPAC name of 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one (CID 16746267) is 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one.
What is the SMILES notation for 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one?
The canonical SMILES for 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one is COc1ccc(C2CC(=O)Oc3c(C(CCN4CCCC(C)C4)c4ccc(N(C)C)cc4)c(OC)cc(OC)c32)cc1.
What is the InChIKey of 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one?
The InChIKey is KTJZESHDLXWFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2O5/c1-23-8-7-18-37(22-23)19-17-28(24-9-13-26(14-10-24)36(2)3)33-30(40-5)21-31(41-6)34-29(20-32(38)42-35(33)34)25-11-15-27(39-4)16-12-25/h9-16,21,23,28-29H,7-8,17-20,22H2,1-6H3.
What are the key properties of 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one?
8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one has a molecular weight of 572.75 g/mol, XLogP of 6.47, 10 rotatable bonds, 0 hydrogen bond donors, and 7 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-(4-methoxyphenyl)-3,4-dihydrochromen-2-one is sourced from PubChem (CID 16746267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).