8-[1-[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one

C33H38N2O4 — CID 16746260

IUPAC8-[1-[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one
SMILESCOc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CCN1CCCCC1)c1ccc(N(C)C)cc1
InChIInChI=1S/C33H38N2O4/c1-34(2)25-15-13-24(14-16-25)26(17-20-35-18-9-6-10-19-35)31-28(37-3)22-29(38-4)32-27(21-30(36)39-33(31)32)23-11-7-5-8-12-23/h5,7-8,11-16,21-22,26H,6,9-10,17-20H2,1-4H3
InChIKeyNPBPQBFJIHOBHC-UHFFFAOYSA-N
MW526.68 g/mol
LogP6.55
Rot. Bonds9

About 8-[1-[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one

8-[1-[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one (PubChem CID 16746260) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is 8-[1-[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one.

Molecular Properties

Compound Name8-[1-[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one
PubChem CID16746260
Molecular FormulaC33H38N2O4
Molecular Weight526.68 g/mol
Exact Mass526.28
IUPAC Name8-[1-[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one
SMILESCOc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CCN1CCCCC1)c1ccc(N(C)C)cc1
InChIInChI=1S/C33H38N2O4/c1-34(2)25-15-13-24(14-16-25)26(17-20-35-18-9-6-10-19-35)31-28(37-3)22-29(38-4)32-27(21-30(36)39-33(31)32)23-11-7-5-8-12-23/h5,7-8,11-16,21-22,26H,6,9-10,17-20H2,1-4H3
InChIKeyNPBPQBFJIHOBHC-UHFFFAOYSA-N
XLogP6.55
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 56.55
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one?
The IUPAC name of 8-[1-[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one (CID 16746260) is 8-[1-[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one.
What is the SMILES notation for 8-[1-[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one?
The canonical SMILES for 8-[1-[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one is COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CCN1CCCCC1)c1ccc(N(C)C)cc1.
What is the InChIKey of 8-[1-[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one?
The InChIKey is NPBPQBFJIHOBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-34(2)25-15-13-24(14-16-25)26(17-20-35-18-9-6-10-19-35)31-28(37-3)22-29(38-4)32-27(21-30(36)39-33(31)32)23-11-7-5-8-12-23/h5,7-8,11-16,21-22,26H,6,9-10,17-20H2,1-4H3.
What are the key properties of 8-[1-[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one?
8-[1-[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one has a molecular weight of 526.68 g/mol, XLogP of 6.55, 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-piperidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one is sourced from PubChem (CID 16746260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).