N'-butanoyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide

C16H18N4O3 — CID 154853312

IUPACN'-butanoyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide
SMILESCCCC(=O)NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C16H18N4O3/c1-2-4-14(21)18-19-15(22)10-6-7-11-12(9-10)17-13-5-3-8-20(13)16(11)23/h6-7,9H,2-5,8H2,1H3,(H,18,21)(H,19,22)
InChIKeyNUGWAOPJQCTQFD-UHFFFAOYSA-N
MW314.35 g/mol
LogP0.90
Rot. Bonds3

About N'-butanoyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide

N'-butanoyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide (PubChem CID 154853312) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is N'-butanoyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide.

Molecular Properties

Compound NameN'-butanoyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide
PubChem CID154853312
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC NameN'-butanoyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide
SMILESCCCC(=O)NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C16H18N4O3/c1-2-4-14(21)18-19-15(22)10-6-7-11-12(9-10)17-13-5-3-8-20(13)16(11)23/h6-7,9H,2-5,8H2,1H3,(H,18,21)(H,19,22)
InChIKeyNUGWAOPJQCTQFD-UHFFFAOYSA-N
XLogP0.90
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(cyclopentanecarbonyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide
CID 8873292
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
N'-(3-chlorobenzoyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide
CID 24979555
N'-(3-methoxybenzoyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide
CID 8873287
N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide
CID 26785463
N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbohydrazide
CID 51580039
N'-(4-fluorobenzoyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide
CID 58574387
N-(4-acetamidophenyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 26718308
ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate;hydrochloride
CID 13171282
N-[1-(4-methylphenyl)propyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 42907525
3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]propanoic acid
CID 119351395
N'-(2-bromobenzoyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide
CID 27672300

Frequently Asked Questions

What is the IUPAC name of N'-butanoyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide?
The IUPAC name of N'-butanoyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide (CID 154853312) is N'-butanoyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide.
What is the SMILES notation for N'-butanoyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide?
The canonical SMILES for N'-butanoyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide is CCCC(=O)NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3.
What is the InChIKey of N'-butanoyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide?
The InChIKey is NUGWAOPJQCTQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-2-4-14(21)18-19-15(22)10-6-7-11-12(9-10)17-13-5-3-8-20(13)16(11)23/h6-7,9H,2-5,8H2,1H3,(H,18,21)(H,19,22).
What are the key properties of N'-butanoyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide?
N'-butanoyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide has a molecular weight of 314.35 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butanoyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide is sourced from PubChem (CID 154853312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).