benzenecarboximidoyl 1-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperidine-4-carboximidate

C24H25N5O3 — CID 137083739

IUPACbenzenecarboximidoyl 1-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperidine-4-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccccc1)C1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C24H25N5O3/c25-22(16-6-2-1-3-7-16)32-23(26)17-12-14-29(15-13-17)21(30)11-10-20-27-19-9-5-4-8-18(19)24(31)28-20/h1-9,17,25-26H,10-15H2,(H,27,28,31)/b25-22+,26-23-
InChIKeyMLYKDPQBOSJPAH-TWAHKZCISA-N
MW431.50 g/mol
LogP3.11
Rot. Bonds5

About benzenecarboximidoyl 1-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperidine-4-carboximidate

benzenecarboximidoyl 1-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperidine-4-carboximidate (PubChem CID 137083739) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is benzenecarboximidoyl 1-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperidine-4-carboximidate.

Molecular Properties

Compound Namebenzenecarboximidoyl 1-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperidine-4-carboximidate
PubChem CID137083739
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Namebenzenecarboximidoyl 1-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperidine-4-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccccc1)C1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C24H25N5O3/c25-22(16-6-2-1-3-7-16)32-23(26)17-12-14-29(15-13-17)21(30)11-10-20-27-19-9-5-4-8-18(19)24(31)28-20/h1-9,17,25-26H,10-15H2,(H,27,28,31)/b25-22+,26-23-
InChIKeyMLYKDPQBOSJPAH-TWAHKZCISA-N
XLogP3.11
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(4-hydroxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135949295
benzenecarboximidoyl N-methyl-1-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)butanoyl]piperidine-4-carboximidate
CID 136929572
(2-oxo-2-piperidin-1-ylethyl) 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135464919
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135554900
4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]morpholine-2-carbonitrile
CID 154859618
2-[3-oxo-3-[(2S)-2-phenylmorpholin-4-yl]propyl]-3H-quinazolin-4-one
CID 135922620
2-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135739653
2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
CID 135659956
4-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzonitrile
CID 178142640
2-[3-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
CID 142398210
2-[3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]-3H-quinazolin-4-one
CID 135587910
2-[3-(7-methylsulfanyl-1,4-diazepan-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
CID 142398190

Frequently Asked Questions

What is the IUPAC name of benzenecarboximidoyl 1-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperidine-4-carboximidate?
The IUPAC name of benzenecarboximidoyl 1-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperidine-4-carboximidate (CID 137083739) is benzenecarboximidoyl 1-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperidine-4-carboximidate.
What is the SMILES notation for benzenecarboximidoyl 1-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperidine-4-carboximidate?
The canonical SMILES for benzenecarboximidoyl 1-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperidine-4-carboximidate is [H]/N=C(\O/C(=N/[H])c1ccccc1)C1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of benzenecarboximidoyl 1-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperidine-4-carboximidate?
The InChIKey is MLYKDPQBOSJPAH-TWAHKZCISA-N. The full InChI is InChI=1S/C24H25N5O3/c25-22(16-6-2-1-3-7-16)32-23(26)17-12-14-29(15-13-17)21(30)11-10-20-27-19-9-5-4-8-18(19)24(31)28-20/h1-9,17,25-26H,10-15H2,(H,27,28,31)/b25-22+,26-23-.
What are the key properties of benzenecarboximidoyl 1-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperidine-4-carboximidate?
benzenecarboximidoyl 1-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperidine-4-carboximidate has a molecular weight of 431.50 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarboximidoyl 1-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperidine-4-carboximidate is sourced from PubChem (CID 137083739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).