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

C33H36N4O4 — CID 42603618

IUPAC2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione
SMILESCOc1ccc(-c2c(=O)n(CCCCN3CCC(c4c[nH]c5ccc(OC)cc45)CC3)c(=O)n3ccccc23)cc1
InChIInChI=1S/C33H36N4O4/c1-40-25-10-8-24(9-11-25)31-30-7-3-4-17-36(30)33(39)37(32(31)38)18-6-5-16-35-19-14-23(15-20-35)28-22-34-29-13-12-26(41-2)21-27(28)29/h3-4,7-13,17,21-23,34H,5-6,14-16,18-20H2,1-2H3
InChIKeySDSIFPHPPNWKLM-UHFFFAOYSA-N
MW552.68 g/mol
LogP5.29
Rot. Bonds9

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

2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione (PubChem CID 42603618) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione
PubChem CID42603618
Molecular FormulaC33H36N4O4
Molecular Weight552.68 g/mol
Exact Mass552.27
IUPAC Name2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione
SMILESCOc1ccc(-c2c(=O)n(CCCCN3CCC(c4c[nH]c5ccc(OC)cc45)CC3)c(=O)n3ccccc23)cc1
InChIInChI=1S/C33H36N4O4/c1-40-25-10-8-24(9-11-25)31-30-7-3-4-17-36(30)33(39)37(32(31)38)18-6-5-16-35-19-14-23(15-20-35)28-22-34-29-13-12-26(41-2)21-27(28)29/h3-4,7-13,17,21-23,34H,5-6,14-16,18-20H2,1-2H3
InChIKeySDSIFPHPPNWKLM-UHFFFAOYSA-N
XLogP5.29
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 55.29
H-Bond Donors ≤ 51
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 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione?
The IUPAC name of 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione (CID 42603618) is 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione.
What is the SMILES notation for 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione?
The canonical SMILES for 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione is COc1ccc(-c2c(=O)n(CCCCN3CCC(c4c[nH]c5ccc(OC)cc45)CC3)c(=O)n3ccccc23)cc1.
What is the InChIKey of 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione?
The InChIKey is SDSIFPHPPNWKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-40-25-10-8-24(9-11-25)31-30-7-3-4-17-36(30)33(39)37(32(31)38)18-6-5-16-35-19-14-23(15-20-35)28-22-34-29-13-12-26(41-2)21-27(28)29/h3-4,7-13,17,21-23,34H,5-6,14-16,18-20H2,1-2H3.
What are the key properties of 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione?
2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione has a molecular weight of 552.68 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methoxyphenyl)pyrido[1,2-c]pyrimidine-1,3-dione is sourced from PubChem (CID 42603618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).