1'-[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

C28H29N3O5 — CID 136782602

IUPAC1'-[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc(Cc2nc(C(=O)N3CCC4(CC3)CC(=O)c3c(C)cc(C)cc3O4)cc(=O)[nH]2)cc1
InChIInChI=1S/C28H29N3O5/c1-17-12-18(2)26-22(32)16-28(36-23(26)13-17)8-10-31(11-9-28)27(34)21-15-25(33)30-24(29-21)14-19-4-6-20(35-3)7-5-19/h4-7,12-13,15H,8-11,14,16H2,1-3H3,(H,29,30,33)
InChIKeyYEANAXNCRROJRM-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.63
Rot. Bonds4

About 1'-[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

1'-[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 136782602) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is 1'-[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID136782602
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name1'-[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc(Cc2nc(C(=O)N3CCC4(CC3)CC(=O)c3c(C)cc(C)cc3O4)cc(=O)[nH]2)cc1
InChIInChI=1S/C28H29N3O5/c1-17-12-18(2)26-22(32)16-28(36-23(26)13-17)8-10-31(11-9-28)27(34)21-15-25(33)30-24(29-21)14-19-4-6-20(35-3)7-5-19/h4-7,12-13,15H,8-11,14,16H2,1-3H3,(H,29,30,33)
InChIKeyYEANAXNCRROJRM-UHFFFAOYSA-N
XLogP3.63
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 136782602) is 1'-[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is COc1ccc(Cc2nc(C(=O)N3CCC4(CC3)CC(=O)c3c(C)cc(C)cc3O4)cc(=O)[nH]2)cc1.
What is the InChIKey of 1'-[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is YEANAXNCRROJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-17-12-18(2)26-22(32)16-28(36-23(26)13-17)8-10-31(11-9-28)27(34)21-15-25(33)30-24(29-21)14-19-4-6-20(35-3)7-5-19/h4-7,12-13,15H,8-11,14,16H2,1-3H3,(H,29,30,33).
What are the key properties of 1'-[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 487.56 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 136782602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).