13-oxo-N-(2-propan-2-ylpyrazol-3-yl)-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide

C21H25N5O2 — CID 30184520

IUPAC13-oxo-N-(2-propan-2-ylpyrazol-3-yl)-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESCC(C)n1nccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
InChIInChI=1S/C21H25N5O2/c1-14(2)26-19(10-11-22-26)24-20(27)15-8-9-16-17(13-15)23-18-7-5-3-4-6-12-25(18)21(16)28/h8-11,13-14H,3-7,12H2,1-2H3,(H,24,27)
InChIKeyVRIDECMQRLVMBD-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.54
Rot. Bonds3

About 13-oxo-N-(2-propan-2-ylpyrazol-3-yl)-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide

13-oxo-N-(2-propan-2-ylpyrazol-3-yl)-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (PubChem CID 30184520) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 13-oxo-N-(2-propan-2-ylpyrazol-3-yl)-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound Name13-oxo-N-(2-propan-2-ylpyrazol-3-yl)-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
PubChem CID30184520
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name13-oxo-N-(2-propan-2-ylpyrazol-3-yl)-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESCC(C)n1nccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
InChIInChI=1S/C21H25N5O2/c1-14(2)26-19(10-11-22-26)24-20(27)15-8-9-16-17(13-15)23-18-7-5-3-4-6-12-25(18)21(16)28/h8-11,13-14H,3-7,12H2,1-2H3,(H,24,27)
InChIKeyVRIDECMQRLVMBD-UHFFFAOYSA-N
XLogP3.54
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-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
N-(2-butan-2-ylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17499705
N-(4-acetamidophenyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 26718308
12-oxo-N-(4-phenylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 7598609
N-[2-(dimethylamino)-2-oxoethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9480689
N-(3,4-difluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4588363
N-(2-chloro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17488109
N-(2-bromo-4-methylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4536228
N-(2-fluoro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 9455113

Frequently Asked Questions

What is the IUPAC name of 13-oxo-N-(2-propan-2-ylpyrazol-3-yl)-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of 13-oxo-N-(2-propan-2-ylpyrazol-3-yl)-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (CID 30184520) is 13-oxo-N-(2-propan-2-ylpyrazol-3-yl)-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for 13-oxo-N-(2-propan-2-ylpyrazol-3-yl)-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for 13-oxo-N-(2-propan-2-ylpyrazol-3-yl)-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is CC(C)n1nccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3.
What is the InChIKey of 13-oxo-N-(2-propan-2-ylpyrazol-3-yl)-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is VRIDECMQRLVMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-14(2)26-19(10-11-22-26)24-20(27)15-8-9-16-17(13-15)23-18-7-5-3-4-6-12-25(18)21(16)28/h8-11,13-14H,3-7,12H2,1-2H3,(H,24,27).
What are the key properties of 13-oxo-N-(2-propan-2-ylpyrazol-3-yl)-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
13-oxo-N-(2-propan-2-ylpyrazol-3-yl)-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxo-N-(2-propan-2-ylpyrazol-3-yl)-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 30184520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).