N-(4-imidazol-1-ylbutyl)-11-oxo-2-propan-2-ylpyrido[2,1-b]quinazoline-8-carboxamide;dihydrochloride

C23H27Cl2N5O2 — CID 24844985

IUPACN-(4-imidazol-1-ylbutyl)-11-oxo-2-propan-2-ylpyrido[2,1-b]quinazoline-8-carboxamide;dihydrochloride
SMILESCC(C)c1ccc2nc3ccc(C(=O)NCCCCn4ccnc4)cn3c(=O)c2c1.Cl.Cl
InChIInChI=1S/C23H25N5O2.2ClH/c1-16(2)17-5-7-20-19(13-17)23(30)28-14-18(6-8-21(28)26-20)22(29)25-9-3-4-11-27-12-10-24-15-27;;/h5-8,10,12-16H,3-4,9,11H2,1-2H3,(H,25,29);2*1H
InChIKeyYSGYESOXUHSQPZ-UHFFFAOYSA-N
MW476.41 g/mol
LogP4.22
Rot. Bonds7

About N-(4-imidazol-1-ylbutyl)-11-oxo-2-propan-2-ylpyrido[2,1-b]quinazoline-8-carboxamide;dihydrochloride

N-(4-imidazol-1-ylbutyl)-11-oxo-2-propan-2-ylpyrido[2,1-b]quinazoline-8-carboxamide;dihydrochloride (PubChem CID 24844985) has the molecular formula C23H27Cl2N5O2 and a molecular weight of 476.41 g/mol. Its IUPAC name is N-(4-imidazol-1-ylbutyl)-11-oxo-2-propan-2-ylpyrido[2,1-b]quinazoline-8-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(4-imidazol-1-ylbutyl)-11-oxo-2-propan-2-ylpyrido[2,1-b]quinazoline-8-carboxamide;dihydrochloride
PubChem CID24844985
Molecular FormulaC23H27Cl2N5O2
Molecular Weight476.41 g/mol
Exact Mass475.15
IUPAC NameN-(4-imidazol-1-ylbutyl)-11-oxo-2-propan-2-ylpyrido[2,1-b]quinazoline-8-carboxamide;dihydrochloride
SMILESCC(C)c1ccc2nc3ccc(C(=O)NCCCCn4ccnc4)cn3c(=O)c2c1.Cl.Cl
InChIInChI=1S/C23H25N5O2.2ClH/c1-16(2)17-5-7-20-19(13-17)23(30)28-14-18(6-8-21(28)26-20)22(29)25-9-3-4-11-27-12-10-24-15-27;;/h5-8,10,12-16H,3-4,9,11H2,1-2H3,(H,25,29);2*1H
InChIKeyYSGYESOXUHSQPZ-UHFFFAOYSA-N
XLogP4.22
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-imidazol-1-ylbutyl)-11-oxo-2-propan-2-ylpyrido[2,1-b]quinazoline-8-carboxamide;dihydrochloride?
The IUPAC name of N-(4-imidazol-1-ylbutyl)-11-oxo-2-propan-2-ylpyrido[2,1-b]quinazoline-8-carboxamide;dihydrochloride (CID 24844985) is N-(4-imidazol-1-ylbutyl)-11-oxo-2-propan-2-ylpyrido[2,1-b]quinazoline-8-carboxamide;dihydrochloride.
What is the SMILES notation for N-(4-imidazol-1-ylbutyl)-11-oxo-2-propan-2-ylpyrido[2,1-b]quinazoline-8-carboxamide;dihydrochloride?
The canonical SMILES for N-(4-imidazol-1-ylbutyl)-11-oxo-2-propan-2-ylpyrido[2,1-b]quinazoline-8-carboxamide;dihydrochloride is CC(C)c1ccc2nc3ccc(C(=O)NCCCCn4ccnc4)cn3c(=O)c2c1.Cl.Cl.
What is the InChIKey of N-(4-imidazol-1-ylbutyl)-11-oxo-2-propan-2-ylpyrido[2,1-b]quinazoline-8-carboxamide;dihydrochloride?
The InChIKey is YSGYESOXUHSQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2.2ClH/c1-16(2)17-5-7-20-19(13-17)23(30)28-14-18(6-8-21(28)26-20)22(29)25-9-3-4-11-27-12-10-24-15-27;;/h5-8,10,12-16H,3-4,9,11H2,1-2H3,(H,25,29);2*1H.
What are the key properties of N-(4-imidazol-1-ylbutyl)-11-oxo-2-propan-2-ylpyrido[2,1-b]quinazoline-8-carboxamide;dihydrochloride?
N-(4-imidazol-1-ylbutyl)-11-oxo-2-propan-2-ylpyrido[2,1-b]quinazoline-8-carboxamide;dihydrochloride has a molecular weight of 476.41 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-imidazol-1-ylbutyl)-11-oxo-2-propan-2-ylpyrido[2,1-b]quinazoline-8-carboxamide;dihydrochloride is sourced from PubChem (CID 24844985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).