1-[2-(6-bromo-3-ethyl-2,4-dioxo-4aH-quinazolin-1-ium-1-yl)acetyl]piperidine-4-carboxamide

C18H22BrN4O4+ — CID 73263084

IUPAC1-[2-(6-bromo-3-ethyl-2,4-dioxo-4aH-quinazolin-1-ium-1-yl)acetyl]piperidine-4-carboxamide
SMILESCCN1C(=O)C2C=C(Br)C=CC2=[N+](CC(=O)N2CCC(C(N)=O)CC2)C1=O
InChIInChI=1S/C18H21BrN4O4/c1-2-22-17(26)13-9-12(19)3-4-14(13)23(18(22)27)10-15(24)21-7-5-11(6-8-21)16(20)25/h3-4,9,11,13H,2,5-8,10H2,1H3,(H-,20,25)/p+1
InChIKeyZRVYVZWCMBOSJW-UHFFFAOYSA-O
MW438.30 g/mol
LogP0.61
Rot. Bonds4

About 1-[2-(6-bromo-3-ethyl-2,4-dioxo-4aH-quinazolin-1-ium-1-yl)acetyl]piperidine-4-carboxamide

1-[2-(6-bromo-3-ethyl-2,4-dioxo-4aH-quinazolin-1-ium-1-yl)acetyl]piperidine-4-carboxamide (PubChem CID 73263084) has the molecular formula C18H22BrN4O4+ and a molecular weight of 438.30 g/mol. Its IUPAC name is 1-[2-(6-bromo-3-ethyl-2,4-dioxo-4aH-quinazolin-1-ium-1-yl)acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(6-bromo-3-ethyl-2,4-dioxo-4aH-quinazolin-1-ium-1-yl)acetyl]piperidine-4-carboxamide
PubChem CID73263084
Molecular FormulaC18H22BrN4O4+
Molecular Weight438.30 g/mol
Exact Mass437.08
IUPAC Name1-[2-(6-bromo-3-ethyl-2,4-dioxo-4aH-quinazolin-1-ium-1-yl)acetyl]piperidine-4-carboxamide
SMILESCCN1C(=O)C2C=C(Br)C=CC2=[N+](CC(=O)N2CCC(C(N)=O)CC2)C1=O
InChIInChI=1S/C18H21BrN4O4/c1-2-22-17(26)13-9-12(19)3-4-14(13)23(18(22)27)10-15(24)21-7-5-11(6-8-21)16(20)25/h3-4,9,11,13H,2,5-8,10H2,1H3,(H-,20,25)/p+1
InChIKeyZRVYVZWCMBOSJW-UHFFFAOYSA-O
XLogP0.61
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.30
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-bromo-3-ethyl-2,4-dioxo-4aH-quinazolin-1-ium-1-yl)acetyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(6-bromo-3-ethyl-2,4-dioxo-4aH-quinazolin-1-ium-1-yl)acetyl]piperidine-4-carboxamide (CID 73263084) is 1-[2-(6-bromo-3-ethyl-2,4-dioxo-4aH-quinazolin-1-ium-1-yl)acetyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(6-bromo-3-ethyl-2,4-dioxo-4aH-quinazolin-1-ium-1-yl)acetyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(6-bromo-3-ethyl-2,4-dioxo-4aH-quinazolin-1-ium-1-yl)acetyl]piperidine-4-carboxamide is CCN1C(=O)C2C=C(Br)C=CC2=[N+](CC(=O)N2CCC(C(N)=O)CC2)C1=O.
What is the InChIKey of 1-[2-(6-bromo-3-ethyl-2,4-dioxo-4aH-quinazolin-1-ium-1-yl)acetyl]piperidine-4-carboxamide?
The InChIKey is ZRVYVZWCMBOSJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21BrN4O4/c1-2-22-17(26)13-9-12(19)3-4-14(13)23(18(22)27)10-15(24)21-7-5-11(6-8-21)16(20)25/h3-4,9,11,13H,2,5-8,10H2,1H3,(H-,20,25)/p+1.
What are the key properties of 1-[2-(6-bromo-3-ethyl-2,4-dioxo-4aH-quinazolin-1-ium-1-yl)acetyl]piperidine-4-carboxamide?
1-[2-(6-bromo-3-ethyl-2,4-dioxo-4aH-quinazolin-1-ium-1-yl)acetyl]piperidine-4-carboxamide has a molecular weight of 438.30 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-bromo-3-ethyl-2,4-dioxo-4aH-quinazolin-1-ium-1-yl)acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 73263084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).