2-[4-[3-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenyl-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione

C31H36N4O2 — CID 155538236

IUPAC2-[4-[3-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenyl-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione
SMILESO=c1c(-c2ccccc2)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccccc34)C1)CCCC2
InChIInChI=1S/C31H36N4O2/c36-30-29(23-11-2-1-3-12-23)28-16-6-7-19-34(28)31(37)35(30)20-9-8-17-33-18-10-13-24(22-33)26-21-32-27-15-5-4-14-25(26)27/h1-5,11-12,14-15,21,24,32H,6-10,13,16-20,22H2
InChIKeyDSIMOSUKRNEDEJ-UHFFFAOYSA-N
MW496.66 g/mol
LogP5.15
Rot. Bonds7

About 2-[4-[3-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenyl-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione

2-[4-[3-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenyl-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione (PubChem CID 155538236) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 2-[4-[3-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenyl-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione.

Molecular Properties

Compound Name2-[4-[3-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenyl-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione
PubChem CID155538236
Molecular FormulaC31H36N4O2
Molecular Weight496.66 g/mol
Exact Mass496.28
IUPAC Name2-[4-[3-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenyl-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione
SMILESO=c1c(-c2ccccc2)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccccc34)C1)CCCC2
InChIInChI=1S/C31H36N4O2/c36-30-29(23-11-2-1-3-12-23)28-16-6-7-19-34(28)31(37)35(30)20-9-8-17-33-18-10-13-24(22-33)26-21-32-27-15-5-4-14-25(26)27/h1-5,11-12,14-15,21,24,32H,6-10,13,16-20,22H2
InChIKeyDSIMOSUKRNEDEJ-UHFFFAOYSA-N
XLogP5.15
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 55.15
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-[3-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenyl-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione?
The IUPAC name of 2-[4-[3-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenyl-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione (CID 155538236) is 2-[4-[3-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenyl-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione.
What is the SMILES notation for 2-[4-[3-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenyl-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione?
The canonical SMILES for 2-[4-[3-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenyl-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione is O=c1c(-c2ccccc2)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccccc34)C1)CCCC2.
What is the InChIKey of 2-[4-[3-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenyl-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione?
The InChIKey is DSIMOSUKRNEDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O2/c36-30-29(23-11-2-1-3-12-23)28-16-6-7-19-34(28)31(37)35(30)20-9-8-17-33-18-10-13-24(22-33)26-21-32-27-15-5-4-14-25(26)27/h1-5,11-12,14-15,21,24,32H,6-10,13,16-20,22H2.
What are the key properties of 2-[4-[3-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenyl-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione?
2-[4-[3-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenyl-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione has a molecular weight of 496.66 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-phenyl-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione is sourced from PubChem (CID 155538236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).