N-(1-benzylpiperidin-4-yl)-2-bromo-11-oxopyrido[2,1-b]quinazoline-6-carboxamide

C25H23BrN4O2 — CID 22589998

IUPACN-(1-benzylpiperidin-4-yl)-2-bromo-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1cccn2c(=O)c3cc(Br)ccc3nc12
InChIInChI=1S/C25H23BrN4O2/c26-18-8-9-22-21(15-18)25(32)30-12-4-7-20(23(30)28-22)24(31)27-19-10-13-29(14-11-19)16-17-5-2-1-3-6-17/h1-9,12,15,19H,10-11,13-14,16H2,(H,27,31)
InChIKeyNFCZBPYXPOKVJT-UHFFFAOYSA-N
MW491.39 g/mol
LogP4.00
Rot. Bonds4

About N-(1-benzylpiperidin-4-yl)-2-bromo-11-oxopyrido[2,1-b]quinazoline-6-carboxamide

N-(1-benzylpiperidin-4-yl)-2-bromo-11-oxopyrido[2,1-b]quinazoline-6-carboxamide (PubChem CID 22589998) has the molecular formula C25H23BrN4O2 and a molecular weight of 491.39 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-bromo-11-oxopyrido[2,1-b]quinazoline-6-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-bromo-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
PubChem CID22589998
Molecular FormulaC25H23BrN4O2
Molecular Weight491.39 g/mol
Exact Mass490.10
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-bromo-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1cccn2c(=O)c3cc(Br)ccc3nc12
InChIInChI=1S/C25H23BrN4O2/c26-18-8-9-22-21(15-18)25(32)30-12-4-7-20(23(30)28-22)24(31)27-19-10-13-29(14-11-19)16-17-5-2-1-3-6-17/h1-9,12,15,19H,10-11,13-14,16H2,(H,27,31)
InChIKeyNFCZBPYXPOKVJT-UHFFFAOYSA-N
XLogP4.00
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2-fluoro-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 146442498
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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-bromo-11-oxopyrido[2,1-b]quinazoline-6-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-bromo-11-oxopyrido[2,1-b]quinazoline-6-carboxamide (CID 22589998) is N-(1-benzylpiperidin-4-yl)-2-bromo-11-oxopyrido[2,1-b]quinazoline-6-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-bromo-11-oxopyrido[2,1-b]quinazoline-6-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-bromo-11-oxopyrido[2,1-b]quinazoline-6-carboxamide is O=C(NC1CCN(Cc2ccccc2)CC1)c1cccn2c(=O)c3cc(Br)ccc3nc12.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-bromo-11-oxopyrido[2,1-b]quinazoline-6-carboxamide?
The InChIKey is NFCZBPYXPOKVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4O2/c26-18-8-9-22-21(15-18)25(32)30-12-4-7-20(23(30)28-22)24(31)27-19-10-13-29(14-11-19)16-17-5-2-1-3-6-17/h1-9,12,15,19H,10-11,13-14,16H2,(H,27,31).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-bromo-11-oxopyrido[2,1-b]quinazoline-6-carboxamide?
N-(1-benzylpiperidin-4-yl)-2-bromo-11-oxopyrido[2,1-b]quinazoline-6-carboxamide has a molecular weight of 491.39 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-bromo-11-oxopyrido[2,1-b]quinazoline-6-carboxamide is sourced from PubChem (CID 22589998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).