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

C32H34N4O2 — CID 42603619

IUPAC2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methylphenyl)pyrido[1,2-c]pyrimidine-1,3-dione
SMILESCc1ccc(-c2c(=O)n(CCCCN3CCC(c4c[nH]c5ccccc45)CC3)c(=O)n3ccccc23)cc1
InChIInChI=1S/C32H34N4O2/c1-23-11-13-25(14-12-23)30-29-10-4-5-18-35(29)32(38)36(31(30)37)19-7-6-17-34-20-15-24(16-21-34)27-22-33-28-9-3-2-8-26(27)28/h2-5,8-14,18,22,24,33H,6-7,15-17,19-21H2,1H3
InChIKeyJCKHEWUNFQDEPV-UHFFFAOYSA-N
MW506.65 g/mol
LogP5.58
Rot. Bonds7

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

2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methylphenyl)pyrido[1,2-c]pyrimidine-1,3-dione (PubChem CID 42603619) has the molecular formula C32H34N4O2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methylphenyl)pyrido[1,2-c]pyrimidine-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methylphenyl)pyrido[1,2-c]pyrimidine-1,3-dione
PubChem CID42603619
Molecular FormulaC32H34N4O2
Molecular Weight506.65 g/mol
Exact Mass506.27
IUPAC Name2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methylphenyl)pyrido[1,2-c]pyrimidine-1,3-dione
SMILESCc1ccc(-c2c(=O)n(CCCCN3CCC(c4c[nH]c5ccccc45)CC3)c(=O)n3ccccc23)cc1
InChIInChI=1S/C32H34N4O2/c1-23-11-13-25(14-12-23)30-29-10-4-5-18-35(29)32(38)36(31(30)37)19-7-6-17-34-20-15-24(16-21-34)27-22-33-28-9-3-2-8-26(27)28/h2-5,8-14,18,22,24,33H,6-7,15-17,19-21H2,1H3
InChIKeyJCKHEWUNFQDEPV-UHFFFAOYSA-N
XLogP5.58
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.58
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 2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methylphenyl)pyrido[1,2-c]pyrimidine-1,3-dione?
The IUPAC name of 2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methylphenyl)pyrido[1,2-c]pyrimidine-1,3-dione (CID 42603619) is 2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methylphenyl)pyrido[1,2-c]pyrimidine-1,3-dione.
What is the SMILES notation for 2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methylphenyl)pyrido[1,2-c]pyrimidine-1,3-dione?
The canonical SMILES for 2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methylphenyl)pyrido[1,2-c]pyrimidine-1,3-dione is Cc1ccc(-c2c(=O)n(CCCCN3CCC(c4c[nH]c5ccccc45)CC3)c(=O)n3ccccc23)cc1.
What is the InChIKey of 2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methylphenyl)pyrido[1,2-c]pyrimidine-1,3-dione?
The InChIKey is JCKHEWUNFQDEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O2/c1-23-11-13-25(14-12-23)30-29-10-4-5-18-35(29)32(38)36(31(30)37)19-7-6-17-34-20-15-24(16-21-34)27-22-33-28-9-3-2-8-26(27)28/h2-5,8-14,18,22,24,33H,6-7,15-17,19-21H2,1H3.
What are the key properties of 2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methylphenyl)pyrido[1,2-c]pyrimidine-1,3-dione?
2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methylphenyl)pyrido[1,2-c]pyrimidine-1,3-dione has a molecular weight of 506.65 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methylphenyl)pyrido[1,2-c]pyrimidine-1,3-dione is sourced from PubChem (CID 42603619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).