N-[[6-(hydroxymethyl)piperidin-2-yl]methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;hydrochloride

C24H25ClN4O3 — CID 169029700

IUPACN-[[6-(hydroxymethyl)piperidin-2-yl]methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CCCC(CO)N1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIInChI=1S/C24H24N4O3.ClH/c29-14-18-8-3-7-17(26-18)13-25-23(30)19-9-4-10-28-22(19)27-21-12-16-6-2-1-5-15(16)11-20(21)24(28)31;/h1-2,4-6,9-12,17-18,26,29H,3,7-8,13-14H2,(H,25,30);1H
InChIKeyBWYOPZAWYVDAAG-UHFFFAOYSA-N
MW452.94 g/mol
LogP2.66
Rot. Bonds4

About N-[[6-(hydroxymethyl)piperidin-2-yl]methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;hydrochloride

N-[[6-(hydroxymethyl)piperidin-2-yl]methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;hydrochloride (PubChem CID 169029700) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is N-[[6-(hydroxymethyl)piperidin-2-yl]methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[6-(hydroxymethyl)piperidin-2-yl]methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;hydrochloride
PubChem CID169029700
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC NameN-[[6-(hydroxymethyl)piperidin-2-yl]methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CCCC(CO)N1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIInChI=1S/C24H24N4O3.ClH/c29-14-18-8-3-7-17(26-18)13-25-23(30)19-9-4-10-28-22(19)27-21-12-16-6-2-1-5-15(16)11-20(21)24(28)31;/h1-2,4-6,9-12,17-18,26,29H,3,7-8,13-14H2,(H,25,30);1H
InChIKeyBWYOPZAWYVDAAG-UHFFFAOYSA-N
XLogP2.66
TPSA95.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 52.66
H-Bond Donors ≤ 53
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-[[6-(hydroxymethyl)piperidin-2-yl]methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;hydrochloride?
The IUPAC name of N-[[6-(hydroxymethyl)piperidin-2-yl]methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;hydrochloride (CID 169029700) is N-[[6-(hydroxymethyl)piperidin-2-yl]methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[[6-(hydroxymethyl)piperidin-2-yl]methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;hydrochloride?
The canonical SMILES for N-[[6-(hydroxymethyl)piperidin-2-yl]methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;hydrochloride is Cl.O=C(NCC1CCCC(CO)N1)c1cccn2c(=O)c3cc4ccccc4cc3nc12.
What is the InChIKey of N-[[6-(hydroxymethyl)piperidin-2-yl]methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;hydrochloride?
The InChIKey is BWYOPZAWYVDAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3.ClH/c29-14-18-8-3-7-17(26-18)13-25-23(30)19-9-4-10-28-22(19)27-21-12-16-6-2-1-5-15(16)11-20(21)24(28)31;/h1-2,4-6,9-12,17-18,26,29H,3,7-8,13-14H2,(H,25,30);1H.
What are the key properties of N-[[6-(hydroxymethyl)piperidin-2-yl]methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;hydrochloride?
N-[[6-(hydroxymethyl)piperidin-2-yl]methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;hydrochloride has a molecular weight of 452.94 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(hydroxymethyl)piperidin-2-yl]methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;hydrochloride is sourced from PubChem (CID 169029700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).