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

C24H24N4O3 — CID 162763993

IUPACN-[[6-(hydroxymethyl)piperidin-2-yl]methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
SMILESO=C(NCC1CCCC(CO)N1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIInChI=1S/C24H24N4O3/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)
InChIKeyDOZYTOLBGKODSC-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.23
Rot. Bonds4

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

N-[[6-(hydroxymethyl)piperidin-2-yl]methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide (PubChem CID 162763993) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 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.

Molecular Properties

Compound NameN-[[6-(hydroxymethyl)piperidin-2-yl]methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
PubChem CID162763993
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC NameN-[[6-(hydroxymethyl)piperidin-2-yl]methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
SMILESO=C(NCC1CCCC(CO)N1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIInChI=1S/C24H24N4O3/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)
InChIKeyDOZYTOLBGKODSC-UHFFFAOYSA-N
XLogP2.23
TPSA95.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.23
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?
The IUPAC name of N-[[6-(hydroxymethyl)piperidin-2-yl]methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide (CID 162763993) is N-[[6-(hydroxymethyl)piperidin-2-yl]methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide.
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?
The canonical SMILES for N-[[6-(hydroxymethyl)piperidin-2-yl]methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide is 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?
The InChIKey is DOZYTOLBGKODSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/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).
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?
N-[[6-(hydroxymethyl)piperidin-2-yl]methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 2.23, 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 is sourced from PubChem (CID 162763993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).