2-[4-[3-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(2-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione

C32H33FN4O3 — CID 155563143

IUPAC2-[4-[3-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(2-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione
SMILESCOc1ccccc1-c1c(=O)n(CCCCN2CCCC(c3c[nH]c4ccc(F)cc34)C2)c(=O)n2ccccc12
InChIInChI=1S/C32H33FN4O3/c1-40-29-12-3-2-10-24(29)30-28-11-4-5-17-36(28)32(39)37(31(30)38)18-7-6-15-35-16-8-9-22(21-35)26-20-34-27-14-13-23(33)19-25(26)27/h2-5,10-14,17,19-20,22,34H,6-9,15-16,18,21H2,1H3
InChIKeyFFOBWXISTOYICU-UHFFFAOYSA-N
MW540.64 g/mol
LogP5.42
Rot. Bonds8

About 2-[4-[3-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(2-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione

2-[4-[3-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(2-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione (PubChem CID 155563143) has the molecular formula C32H33FN4O3 and a molecular weight of 540.64 g/mol. Its IUPAC name is 2-[4-[3-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(2-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione.

Molecular Properties

Compound Name2-[4-[3-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(2-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione
PubChem CID155563143
Molecular FormulaC32H33FN4O3
Molecular Weight540.64 g/mol
Exact Mass540.25
IUPAC Name2-[4-[3-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(2-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione
SMILESCOc1ccccc1-c1c(=O)n(CCCCN2CCCC(c3c[nH]c4ccc(F)cc34)C2)c(=O)n2ccccc12
InChIInChI=1S/C32H33FN4O3/c1-40-29-12-3-2-10-24(29)30-28-11-4-5-17-36(28)32(39)37(31(30)38)18-7-6-15-35-16-8-9-22(21-35)26-20-34-27-14-13-23(33)19-25(26)27/h2-5,10-14,17,19-20,22,34H,6-9,15-16,18,21H2,1H3
InChIKeyFFOBWXISTOYICU-UHFFFAOYSA-N
XLogP5.42
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(2-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione?
The IUPAC name of 2-[4-[3-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(2-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione (CID 155563143) is 2-[4-[3-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(2-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione.
What is the SMILES notation for 2-[4-[3-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(2-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione?
The canonical SMILES for 2-[4-[3-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(2-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione is COc1ccccc1-c1c(=O)n(CCCCN2CCCC(c3c[nH]c4ccc(F)cc34)C2)c(=O)n2ccccc12.
What is the InChIKey of 2-[4-[3-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(2-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione?
The InChIKey is FFOBWXISTOYICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O3/c1-40-29-12-3-2-10-24(29)30-28-11-4-5-17-36(28)32(39)37(31(30)38)18-7-6-15-35-16-8-9-22(21-35)26-20-34-27-14-13-23(33)19-25(26)27/h2-5,10-14,17,19-20,22,34H,6-9,15-16,18,21H2,1H3.
What are the key properties of 2-[4-[3-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(2-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione?
2-[4-[3-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(2-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione has a molecular weight of 540.64 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(2-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione is sourced from PubChem (CID 155563143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).