3-O-methyl 5-O-prop-2-ynyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate

C29H25NO6 — CID 3066649

IUPAC3-O-methyl 5-O-prop-2-ynyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC#CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc2c(=O)c(C)c(-c3ccccc3)oc12
InChIInChI=1S/C29H25NO6/c1-6-15-35-29(33)23-18(4)30-17(3)22(28(32)34-5)24(23)20-13-10-14-21-25(31)16(2)26(36-27(20)21)19-11-8-7-9-12-19/h1,7-14,24,30H,15H2,2-5H3
InChIKeyCPFCWZAHJKHFEM-UHFFFAOYSA-N
MW483.52 g/mol
LogP4.35
Rot. Bonds5

About 3-O-methyl 5-O-prop-2-ynyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-prop-2-ynyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 3066649) has the molecular formula C29H25NO6 and a molecular weight of 483.52 g/mol. Its IUPAC name is 3-O-methyl 5-O-prop-2-ynyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-prop-2-ynyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID3066649
Molecular FormulaC29H25NO6
Molecular Weight483.52 g/mol
Exact Mass483.17
IUPAC Name3-O-methyl 5-O-prop-2-ynyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC#CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc2c(=O)c(C)c(-c3ccccc3)oc12
InChIInChI=1S/C29H25NO6/c1-6-15-35-29(33)23-18(4)30-17(3)22(28(32)34-5)24(23)20-13-10-14-21-25(31)16(2)26(36-27(20)21)19-11-8-7-9-12-19/h1,7-14,24,30H,15H2,2-5H3
InChIKeyCPFCWZAHJKHFEM-UHFFFAOYSA-N
XLogP4.35
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-prop-2-ynyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-prop-2-ynyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 3066649) is 3-O-methyl 5-O-prop-2-ynyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-prop-2-ynyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-prop-2-ynyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate is C#CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc2c(=O)c(C)c(-c3ccccc3)oc12.
What is the InChIKey of 3-O-methyl 5-O-prop-2-ynyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is CPFCWZAHJKHFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO6/c1-6-15-35-29(33)23-18(4)30-17(3)22(28(32)34-5)24(23)20-13-10-14-21-25(31)16(2)26(36-27(20)21)19-11-8-7-9-12-19/h1,7-14,24,30H,15H2,2-5H3.
What are the key properties of 3-O-methyl 5-O-prop-2-ynyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-prop-2-ynyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 483.52 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-prop-2-ynyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 3066649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).