N-(4-ethoxyphenyl)-4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxamide

C29H35N5O4 — CID 143371002

IUPACN-(4-ethoxyphenyl)-4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCC(c3ncnc4ccc(OCCCN5CCCC5=O)cc34)CC2)cc1
InChIInChI=1S/C29H35N5O4/c1-2-37-23-8-6-22(7-9-23)32-29(36)34-16-12-21(13-17-34)28-25-19-24(10-11-26(25)30-20-31-28)38-18-4-15-33-14-3-5-27(33)35/h6-11,19-21H,2-5,12-18H2,1H3,(H,32,36)
InChIKeyXJBRDXFHCYAMBX-UHFFFAOYSA-N
MW517.63 g/mol
LogP4.83
Rot. Bonds9

About N-(4-ethoxyphenyl)-4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxamide

N-(4-ethoxyphenyl)-4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxamide (PubChem CID 143371002) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxamide
PubChem CID143371002
Molecular FormulaC29H35N5O4
Molecular Weight517.63 g/mol
Exact Mass517.27
IUPAC NameN-(4-ethoxyphenyl)-4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCC(c3ncnc4ccc(OCCCN5CCCC5=O)cc34)CC2)cc1
InChIInChI=1S/C29H35N5O4/c1-2-37-23-8-6-22(7-9-23)32-29(36)34-16-12-21(13-17-34)28-25-19-24(10-11-26(25)30-20-31-28)38-18-4-15-33-14-3-5-27(33)35/h6-11,19-21H,2-5,12-18H2,1H3,(H,32,36)
InChIKeyXJBRDXFHCYAMBX-UHFFFAOYSA-N
XLogP4.83
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.83
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 N-(4-ethoxyphenyl)-4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxamide (CID 143371002) is N-(4-ethoxyphenyl)-4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxamide is CCOc1ccc(NC(=O)N2CCC(c3ncnc4ccc(OCCCN5CCCC5=O)cc34)CC2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxamide?
The InChIKey is XJBRDXFHCYAMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-2-37-23-8-6-22(7-9-23)32-29(36)34-16-12-21(13-17-34)28-25-19-24(10-11-26(25)30-20-31-28)38-18-4-15-33-14-3-5-27(33)35/h6-11,19-21H,2-5,12-18H2,1H3,(H,32,36).
What are the key properties of N-(4-ethoxyphenyl)-4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxamide?
N-(4-ethoxyphenyl)-4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxamide is sourced from PubChem (CID 143371002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).