N-(2-imidazol-1-ylethyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide

C22H17N5O2 — CID 90644340

IUPACN-(2-imidazol-1-ylethyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
SMILESO=C(NCCn1ccnc1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIInChI=1S/C22H17N5O2/c28-21(24-8-11-26-10-7-23-14-26)17-6-3-9-27-20(17)25-19-13-16-5-2-1-4-15(16)12-18(19)22(27)29/h1-7,9-10,12-14H,8,11H2,(H,24,28)
InChIKeyZTTNRKBKTLNNOF-UHFFFAOYSA-N
MW383.41 g/mol
LogP2.63
Rot. Bonds4

About N-(2-imidazol-1-ylethyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide

N-(2-imidazol-1-ylethyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide (PubChem CID 90644340) has the molecular formula C22H17N5O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is N-(2-imidazol-1-ylethyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-imidazol-1-ylethyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
PubChem CID90644340
Molecular FormulaC22H17N5O2
Molecular Weight383.41 g/mol
Exact Mass383.14
IUPAC NameN-(2-imidazol-1-ylethyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
SMILESO=C(NCCn1ccnc1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIInChI=1S/C22H17N5O2/c28-21(24-8-11-26-10-7-23-14-26)17-6-3-9-27-20(17)25-19-13-16-5-2-1-4-15(16)12-18(19)22(27)29/h1-7,9-10,12-14H,8,11H2,(H,24,28)
InChIKeyZTTNRKBKTLNNOF-UHFFFAOYSA-N
XLogP2.63
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-imidazol-1-ylethyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
The IUPAC name of N-(2-imidazol-1-ylethyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide (CID 90644340) is N-(2-imidazol-1-ylethyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide.
What is the SMILES notation for N-(2-imidazol-1-ylethyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
The canonical SMILES for N-(2-imidazol-1-ylethyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide is O=C(NCCn1ccnc1)c1cccn2c(=O)c3cc4ccccc4cc3nc12.
What is the InChIKey of N-(2-imidazol-1-ylethyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
The InChIKey is ZTTNRKBKTLNNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2/c28-21(24-8-11-26-10-7-23-14-26)17-6-3-9-27-20(17)25-19-13-16-5-2-1-4-15(16)12-18(19)22(27)29/h1-7,9-10,12-14H,8,11H2,(H,24,28).
What are the key properties of N-(2-imidazol-1-ylethyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
N-(2-imidazol-1-ylethyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide has a molecular weight of 383.41 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-imidazol-1-ylethyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide is sourced from PubChem (CID 90644340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).