13-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide

C25H25N5O2 — CID 39696350

IUPAC13-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(Nc1cccc(Cn2cccn2)c1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
InChIInChI=1S/C25H25N5O2/c31-24(27-20-8-5-7-18(15-20)17-29-13-6-12-26-29)19-10-11-21-22(16-19)28-23-9-3-1-2-4-14-30(23)25(21)32/h5-8,10-13,15-16H,1-4,9,14,17H2,(H,27,31)
InChIKeyYFPVEYPJYJYDEF-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.01
Rot. Bonds4

About 13-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide

13-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (PubChem CID 39696350) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 13-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound Name13-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
PubChem CID39696350
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name13-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(Nc1cccc(Cn2cccn2)c1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
InChIInChI=1S/C25H25N5O2/c31-24(27-20-8-5-7-18(15-20)17-29-13-6-12-26-29)19-10-11-21-22(16-19)28-23-9-3-1-2-4-14-30(23)25(21)32/h5-8,10-13,15-16H,1-4,9,14,17H2,(H,27,31)
InChIKeyYFPVEYPJYJYDEF-UHFFFAOYSA-N
XLogP4.01
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide with MolForge

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Related Compounds

12-oxo-N-phenyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4816890
N-(3-methoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17496151
12-oxo-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 16603183
N-(3-acetylphenyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 9095690
N-(3,4-difluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4588363
12-oxo-N-(4-phenylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 7598609
N-(4-ethylsulfonylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 16604133
N-benzyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551039
12-oxo-N-[4-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 7961971
N-(3-hydroxy-2-pyridinyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 46666743
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
N-[4-(difluoromethylsulfanyl)phenyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 26718293

Frequently Asked Questions

What is the IUPAC name of 13-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of 13-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (CID 39696350) is 13-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for 13-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for 13-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is O=C(Nc1cccc(Cn2cccn2)c1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3.
What is the InChIKey of 13-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is YFPVEYPJYJYDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c31-24(27-20-8-5-7-18(15-20)17-29-13-6-12-26-29)19-10-11-21-22(16-19)28-23-9-3-1-2-4-14-30(23)25(21)32/h5-8,10-13,15-16H,1-4,9,14,17H2,(H,27,31).
What are the key properties of 13-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
13-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 39696350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).