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

C33H46N2O4 — CID 16746392

IUPAC8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-pentylchromen-2-one
SMILESCCCCCc1cc(=O)oc2c(C(CCN3CCCC(C)C3)c3ccc(N(C)C)cc3)c(OC)cc(OC)c12
InChIInChI=1S/C33H46N2O4/c1-7-8-9-12-25-20-30(36)39-33-31(25)28(37-5)21-29(38-6)32(33)27(17-19-35-18-10-11-23(2)22-35)24-13-15-26(16-14-24)34(3)4/h13-16,20-21,23,27H,7-12,17-19,22H2,1-6H3
InChIKeyXSULJBUFDAGKHO-UHFFFAOYSA-N
MW534.74 g/mol
LogP6.86
Rot. Bonds12

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

8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-pentylchromen-2-one (PubChem CID 16746392) has the molecular formula C33H46N2O4 and a molecular weight of 534.74 g/mol. Its IUPAC name is 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-pentylchromen-2-one.

Molecular Properties

Compound Name8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-pentylchromen-2-one
PubChem CID16746392
Molecular FormulaC33H46N2O4
Molecular Weight534.74 g/mol
Exact Mass534.35
IUPAC Name8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-pentylchromen-2-one
SMILESCCCCCc1cc(=O)oc2c(C(CCN3CCCC(C)C3)c3ccc(N(C)C)cc3)c(OC)cc(OC)c12
InChIInChI=1S/C33H46N2O4/c1-7-8-9-12-25-20-30(36)39-33-31(25)28(37-5)21-29(38-6)32(33)27(17-19-35-18-10-11-23(2)22-35)24-13-15-26(16-14-24)34(3)4/h13-16,20-21,23,27H,7-12,17-19,22H2,1-6H3
InChIKeyXSULJBUFDAGKHO-UHFFFAOYSA-N
XLogP6.86
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 56.86
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': 'Aliphatic_long_chain', '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-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-pentylchromen-2-one?
The IUPAC name of 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-pentylchromen-2-one (CID 16746392) is 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-pentylchromen-2-one.
What is the SMILES notation for 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-pentylchromen-2-one?
The canonical SMILES for 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-pentylchromen-2-one is CCCCCc1cc(=O)oc2c(C(CCN3CCCC(C)C3)c3ccc(N(C)C)cc3)c(OC)cc(OC)c12.
What is the InChIKey of 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-pentylchromen-2-one?
The InChIKey is XSULJBUFDAGKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O4/c1-7-8-9-12-25-20-30(36)39-33-31(25)28(37-5)21-29(38-6)32(33)27(17-19-35-18-10-11-23(2)22-35)24-13-15-26(16-14-24)34(3)4/h13-16,20-21,23,27H,7-12,17-19,22H2,1-6H3.
What are the key properties of 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-pentylchromen-2-one?
8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-pentylchromen-2-one has a molecular weight of 534.74 g/mol, XLogP of 6.86, 12 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-pentylchromen-2-one is sourced from PubChem (CID 16746392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).