5-methoxy-N-[3-methoxy-4-(3-piperidin-4-ylpropoxy)phenyl]-2,2-dimethylchromene-6-carboxamide

C28H36N2O5 — CID 147002071

IUPAC5-methoxy-N-[3-methoxy-4-(3-piperidin-4-ylpropoxy)phenyl]-2,2-dimethylchromene-6-carboxamide
SMILESCOc1cc(NC(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)ccc1OCCCC1CCNCC1
InChIInChI=1S/C28H36N2O5/c1-28(2)14-11-21-23(35-28)10-8-22(26(21)33-4)27(31)30-20-7-9-24(25(18-20)32-3)34-17-5-6-19-12-15-29-16-13-19/h7-11,14,18-19,29H,5-6,12-13,15-17H2,1-4H3,(H,30,31)
InChIKeyASFOOJBKSXBNTR-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.30
Rot. Bonds9

About 5-methoxy-N-[3-methoxy-4-(3-piperidin-4-ylpropoxy)phenyl]-2,2-dimethylchromene-6-carboxamide

5-methoxy-N-[3-methoxy-4-(3-piperidin-4-ylpropoxy)phenyl]-2,2-dimethylchromene-6-carboxamide (PubChem CID 147002071) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is 5-methoxy-N-[3-methoxy-4-(3-piperidin-4-ylpropoxy)phenyl]-2,2-dimethylchromene-6-carboxamide.

Molecular Properties

Compound Name5-methoxy-N-[3-methoxy-4-(3-piperidin-4-ylpropoxy)phenyl]-2,2-dimethylchromene-6-carboxamide
PubChem CID147002071
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name5-methoxy-N-[3-methoxy-4-(3-piperidin-4-ylpropoxy)phenyl]-2,2-dimethylchromene-6-carboxamide
SMILESCOc1cc(NC(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)ccc1OCCCC1CCNCC1
InChIInChI=1S/C28H36N2O5/c1-28(2)14-11-21-23(35-28)10-8-22(26(21)33-4)27(31)30-20-7-9-24(25(18-20)32-3)34-17-5-6-19-12-15-29-16-13-19/h7-11,14,18-19,29H,5-6,12-13,15-17H2,1-4H3,(H,30,31)
InChIKeyASFOOJBKSXBNTR-UHFFFAOYSA-N
XLogP5.30
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[3-methoxy-4-(3-piperidin-4-ylpropoxy)phenyl]-2,2-dimethylchromene-6-carboxamide?
The IUPAC name of 5-methoxy-N-[3-methoxy-4-(3-piperidin-4-ylpropoxy)phenyl]-2,2-dimethylchromene-6-carboxamide (CID 147002071) is 5-methoxy-N-[3-methoxy-4-(3-piperidin-4-ylpropoxy)phenyl]-2,2-dimethylchromene-6-carboxamide.
What is the SMILES notation for 5-methoxy-N-[3-methoxy-4-(3-piperidin-4-ylpropoxy)phenyl]-2,2-dimethylchromene-6-carboxamide?
The canonical SMILES for 5-methoxy-N-[3-methoxy-4-(3-piperidin-4-ylpropoxy)phenyl]-2,2-dimethylchromene-6-carboxamide is COc1cc(NC(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)ccc1OCCCC1CCNCC1.
What is the InChIKey of 5-methoxy-N-[3-methoxy-4-(3-piperidin-4-ylpropoxy)phenyl]-2,2-dimethylchromene-6-carboxamide?
The InChIKey is ASFOOJBKSXBNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-28(2)14-11-21-23(35-28)10-8-22(26(21)33-4)27(31)30-20-7-9-24(25(18-20)32-3)34-17-5-6-19-12-15-29-16-13-19/h7-11,14,18-19,29H,5-6,12-13,15-17H2,1-4H3,(H,30,31).
What are the key properties of 5-methoxy-N-[3-methoxy-4-(3-piperidin-4-ylpropoxy)phenyl]-2,2-dimethylchromene-6-carboxamide?
5-methoxy-N-[3-methoxy-4-(3-piperidin-4-ylpropoxy)phenyl]-2,2-dimethylchromene-6-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[3-methoxy-4-(3-piperidin-4-ylpropoxy)phenyl]-2,2-dimethylchromene-6-carboxamide is sourced from PubChem (CID 147002071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).