5-(2,3-dichlorophenyl)-6-[5-(4,4-diphenylpiperidin-1-yl)pentanoyl]-1,3,7-trimethylpyrido[2,3-d]pyrimidine-2,4-dione

C38H38Cl2N4O3 — CID 57038594

IUPAC5-(2,3-dichlorophenyl)-6-[5-(4,4-diphenylpiperidin-1-yl)pentanoyl]-1,3,7-trimethylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCc1nc2c(c(-c3cccc(Cl)c3Cl)c1C(=O)CCCCN1CCC(c3ccccc3)(c3ccccc3)CC1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C38H38Cl2N4O3/c1-25-31(32(28-17-12-18-29(39)34(28)40)33-35(41-25)42(2)37(47)43(3)36(33)46)30(45)19-10-11-22-44-23-20-38(21-24-44,26-13-6-4-7-14-26)27-15-8-5-9-16-27/h4-9,12-18H,10-11,19-24H2,1-3H3
InChIKeyQPAFWOYHZACNBS-UHFFFAOYSA-N
MW669.65 g/mol
LogP7.35
Rot. Bonds9

About 5-(2,3-dichlorophenyl)-6-[5-(4,4-diphenylpiperidin-1-yl)pentanoyl]-1,3,7-trimethylpyrido[2,3-d]pyrimidine-2,4-dione

5-(2,3-dichlorophenyl)-6-[5-(4,4-diphenylpiperidin-1-yl)pentanoyl]-1,3,7-trimethylpyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 57038594) has the molecular formula C38H38Cl2N4O3 and a molecular weight of 669.65 g/mol. Its IUPAC name is 5-(2,3-dichlorophenyl)-6-[5-(4,4-diphenylpiperidin-1-yl)pentanoyl]-1,3,7-trimethylpyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2,3-dichlorophenyl)-6-[5-(4,4-diphenylpiperidin-1-yl)pentanoyl]-1,3,7-trimethylpyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID57038594
Molecular FormulaC38H38Cl2N4O3
Molecular Weight669.65 g/mol
Exact Mass668.23
IUPAC Name5-(2,3-dichlorophenyl)-6-[5-(4,4-diphenylpiperidin-1-yl)pentanoyl]-1,3,7-trimethylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCc1nc2c(c(-c3cccc(Cl)c3Cl)c1C(=O)CCCCN1CCC(c3ccccc3)(c3ccccc3)CC1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C38H38Cl2N4O3/c1-25-31(32(28-17-12-18-29(39)34(28)40)33-35(41-25)42(2)37(47)43(3)36(33)46)30(45)19-10-11-22-44-23-20-38(21-24-44,26-13-6-4-7-14-26)27-15-8-5-9-16-27/h4-9,12-18H,10-11,19-24H2,1-3H3
InChIKeyQPAFWOYHZACNBS-UHFFFAOYSA-N
XLogP7.35
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.65
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2,3-dichlorophenyl)-6-[5-(4,4-diphenylpiperidin-1-yl)pentanoyl]-1,3,7-trimethylpyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(2,3-dichlorophenyl)-6-[5-(4,4-diphenylpiperidin-1-yl)pentanoyl]-1,3,7-trimethylpyrido[2,3-d]pyrimidine-2,4-dione (CID 57038594) is 5-(2,3-dichlorophenyl)-6-[5-(4,4-diphenylpiperidin-1-yl)pentanoyl]-1,3,7-trimethylpyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2,3-dichlorophenyl)-6-[5-(4,4-diphenylpiperidin-1-yl)pentanoyl]-1,3,7-trimethylpyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(2,3-dichlorophenyl)-6-[5-(4,4-diphenylpiperidin-1-yl)pentanoyl]-1,3,7-trimethylpyrido[2,3-d]pyrimidine-2,4-dione is Cc1nc2c(c(-c3cccc(Cl)c3Cl)c1C(=O)CCCCN1CCC(c3ccccc3)(c3ccccc3)CC1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 5-(2,3-dichlorophenyl)-6-[5-(4,4-diphenylpiperidin-1-yl)pentanoyl]-1,3,7-trimethylpyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is QPAFWOYHZACNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38Cl2N4O3/c1-25-31(32(28-17-12-18-29(39)34(28)40)33-35(41-25)42(2)37(47)43(3)36(33)46)30(45)19-10-11-22-44-23-20-38(21-24-44,26-13-6-4-7-14-26)27-15-8-5-9-16-27/h4-9,12-18H,10-11,19-24H2,1-3H3.
What are the key properties of 5-(2,3-dichlorophenyl)-6-[5-(4,4-diphenylpiperidin-1-yl)pentanoyl]-1,3,7-trimethylpyrido[2,3-d]pyrimidine-2,4-dione?
5-(2,3-dichlorophenyl)-6-[5-(4,4-diphenylpiperidin-1-yl)pentanoyl]-1,3,7-trimethylpyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 669.65 g/mol, XLogP of 7.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dichlorophenyl)-6-[5-(4,4-diphenylpiperidin-1-yl)pentanoyl]-1,3,7-trimethylpyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 57038594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).