1-[(4-phenoxyphenyl)methyl]-3-(1-prop-2-enoylpiperidin-3-yl)pyrido[3,2-d]pyrimidine-2,4-dione

C28H26N4O4 — CID 139552342

IUPAC1-[(4-phenoxyphenyl)methyl]-3-(1-prop-2-enoylpiperidin-3-yl)pyrido[3,2-d]pyrimidine-2,4-dione
SMILESC=CC(=O)N1CCCC(n2c(=O)c3ncccc3n(Cc3ccc(Oc4ccccc4)cc3)c2=O)C1
InChIInChI=1S/C28H26N4O4/c1-2-25(33)30-17-7-8-21(19-30)32-27(34)26-24(11-6-16-29-26)31(28(32)35)18-20-12-14-23(15-13-20)36-22-9-4-3-5-10-22/h2-6,9-16,21H,1,7-8,17-19H2
InChIKeyJBKILBGEQHFIOB-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.75
Rot. Bonds6

About 1-[(4-phenoxyphenyl)methyl]-3-(1-prop-2-enoylpiperidin-3-yl)pyrido[3,2-d]pyrimidine-2,4-dione

1-[(4-phenoxyphenyl)methyl]-3-(1-prop-2-enoylpiperidin-3-yl)pyrido[3,2-d]pyrimidine-2,4-dione (PubChem CID 139552342) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is 1-[(4-phenoxyphenyl)methyl]-3-(1-prop-2-enoylpiperidin-3-yl)pyrido[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4-phenoxyphenyl)methyl]-3-(1-prop-2-enoylpiperidin-3-yl)pyrido[3,2-d]pyrimidine-2,4-dione
PubChem CID139552342
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Name1-[(4-phenoxyphenyl)methyl]-3-(1-prop-2-enoylpiperidin-3-yl)pyrido[3,2-d]pyrimidine-2,4-dione
SMILESC=CC(=O)N1CCCC(n2c(=O)c3ncccc3n(Cc3ccc(Oc4ccccc4)cc3)c2=O)C1
InChIInChI=1S/C28H26N4O4/c1-2-25(33)30-17-7-8-21(19-30)32-27(34)26-24(11-6-16-29-26)31(28(32)35)18-20-12-14-23(15-13-20)36-22-9-4-3-5-10-22/h2-6,9-16,21H,1,7-8,17-19H2
InChIKeyJBKILBGEQHFIOB-UHFFFAOYSA-N
XLogP3.75
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-phenoxyphenyl)methyl]-3-(1-prop-2-enoylpiperidin-3-yl)pyrido[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(4-phenoxyphenyl)methyl]-3-(1-prop-2-enoylpiperidin-3-yl)pyrido[3,2-d]pyrimidine-2,4-dione (CID 139552342) is 1-[(4-phenoxyphenyl)methyl]-3-(1-prop-2-enoylpiperidin-3-yl)pyrido[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4-phenoxyphenyl)methyl]-3-(1-prop-2-enoylpiperidin-3-yl)pyrido[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(4-phenoxyphenyl)methyl]-3-(1-prop-2-enoylpiperidin-3-yl)pyrido[3,2-d]pyrimidine-2,4-dione is C=CC(=O)N1CCCC(n2c(=O)c3ncccc3n(Cc3ccc(Oc4ccccc4)cc3)c2=O)C1.
What is the InChIKey of 1-[(4-phenoxyphenyl)methyl]-3-(1-prop-2-enoylpiperidin-3-yl)pyrido[3,2-d]pyrimidine-2,4-dione?
The InChIKey is JBKILBGEQHFIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-2-25(33)30-17-7-8-21(19-30)32-27(34)26-24(11-6-16-29-26)31(28(32)35)18-20-12-14-23(15-13-20)36-22-9-4-3-5-10-22/h2-6,9-16,21H,1,7-8,17-19H2.
What are the key properties of 1-[(4-phenoxyphenyl)methyl]-3-(1-prop-2-enoylpiperidin-3-yl)pyrido[3,2-d]pyrimidine-2,4-dione?
1-[(4-phenoxyphenyl)methyl]-3-(1-prop-2-enoylpiperidin-3-yl)pyrido[3,2-d]pyrimidine-2,4-dione has a molecular weight of 482.54 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-phenoxyphenyl)methyl]-3-(1-prop-2-enoylpiperidin-3-yl)pyrido[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 139552342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).