4-(4-chlorophenyl)-2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione

C31H31ClN4O2 — CID 42603753

IUPAC4-(4-chlorophenyl)-2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione
SMILESO=c1c(-c2ccc(Cl)cc2)c2ccccn2c(=O)n1CCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C31H31ClN4O2/c32-24-12-10-23(11-13-24)29-28-9-3-4-17-35(28)31(38)36(30(29)37)18-6-5-16-34-19-14-22(15-20-34)26-21-33-27-8-2-1-7-25(26)27/h1-4,7-13,17,21-22,33H,5-6,14-16,18-20H2
InChIKeyASYGYICQARFNHW-UHFFFAOYSA-N
MW527.07 g/mol
LogP5.92
Rot. Bonds7

About 4-(4-chlorophenyl)-2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione

4-(4-chlorophenyl)-2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione (PubChem CID 42603753) has the molecular formula C31H31ClN4O2 and a molecular weight of 527.07 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione
PubChem CID42603753
Molecular FormulaC31H31ClN4O2
Molecular Weight527.07 g/mol
Exact Mass526.21
IUPAC Name4-(4-chlorophenyl)-2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione
SMILESO=c1c(-c2ccc(Cl)cc2)c2ccccn2c(=O)n1CCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C31H31ClN4O2/c32-24-12-10-23(11-13-24)29-28-9-3-4-17-35(28)31(38)36(30(29)37)18-6-5-16-34-19-14-22(15-20-34)26-21-33-27-8-2-1-7-25(26)27/h1-4,7-13,17,21-22,33H,5-6,14-16,18-20H2
InChIKeyASYGYICQARFNHW-UHFFFAOYSA-N
XLogP5.92
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.07
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(4-chlorophenyl)-2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione?
The IUPAC name of 4-(4-chlorophenyl)-2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione (CID 42603753) is 4-(4-chlorophenyl)-2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione?
The canonical SMILES for 4-(4-chlorophenyl)-2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione is O=c1c(-c2ccc(Cl)cc2)c2ccccn2c(=O)n1CCCCN1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione?
The InChIKey is ASYGYICQARFNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O2/c32-24-12-10-23(11-13-24)29-28-9-3-4-17-35(28)31(38)36(30(29)37)18-6-5-16-34-19-14-22(15-20-34)26-21-33-27-8-2-1-7-25(26)27/h1-4,7-13,17,21-22,33H,5-6,14-16,18-20H2.
What are the key properties of 4-(4-chlorophenyl)-2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione?
4-(4-chlorophenyl)-2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione has a molecular weight of 527.07 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione is sourced from PubChem (CID 42603753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).