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

C27H25NO6 — CID 54128603

IUPACdimethyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc2c(=O)c(C)c(-c3ccccc3)oc12
InChIInChI=1S/C27H25NO6/c1-14-23(29)19-13-9-12-18(25(19)34-24(14)17-10-7-6-8-11-17)22-20(26(30)32-4)15(2)28-16(3)21(22)27(31)33-5/h6-13,20,22H,1-5H3
InChIKeyNSSBVAGEKQGPKN-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.56
Rot. Bonds4

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

dimethyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54128603) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is dimethyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54128603
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Namedimethyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc2c(=O)c(C)c(-c3ccccc3)oc12
InChIInChI=1S/C27H25NO6/c1-14-23(29)19-13-9-12-18(25(19)34-24(14)17-10-7-6-8-11-17)22-20(26(30)32-4)15(2)28-16(3)21(22)27(31)33-5/h6-13,20,22H,1-5H3
InChIKeyNSSBVAGEKQGPKN-UHFFFAOYSA-N
XLogP4.56
TPSA95.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 54128603) is dimethyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc2c(=O)c(C)c(-c3ccccc3)oc12.
What is the InChIKey of dimethyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is NSSBVAGEKQGPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6/c1-14-23(29)19-13-9-12-18(25(19)34-24(14)17-10-7-6-8-11-17)22-20(26(30)32-4)15(2)28-16(3)21(22)27(31)33-5/h6-13,20,22H,1-5H3.
What are the key properties of dimethyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 459.50 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54128603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).