2-[4-[4-[(2-iodophenyl)methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C26H32IN5O2 — CID 165414437

IUPAC2-[4-[4-[(2-iodophenyl)methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(N2CCN(C(=O)c3ccc(NCc4ccccc4I)cc3)CC2)NC2CCCCC12
InChIInChI=1S/C26H32IN5O2/c27-22-7-3-1-5-19(22)17-28-20-11-9-18(10-12-20)25(34)31-13-15-32(16-14-31)26-29-23-8-4-2-6-21(23)24(33)30-26/h1,3,5,7,9-12,21,23,26,28-29H,2,4,6,8,13-17H2,(H,30,33)
InChIKeyKWSRVDKIFALFBF-UHFFFAOYSA-N
MW573.48 g/mol
LogP3.22
Rot. Bonds5

About 2-[4-[4-[(2-iodophenyl)methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

2-[4-[4-[(2-iodophenyl)methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 165414437) has the molecular formula C26H32IN5O2 and a molecular weight of 573.48 g/mol. Its IUPAC name is 2-[4-[4-[(2-iodophenyl)methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[4-[(2-iodophenyl)methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID165414437
Molecular FormulaC26H32IN5O2
Molecular Weight573.48 g/mol
Exact Mass573.16
IUPAC Name2-[4-[4-[(2-iodophenyl)methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(N2CCN(C(=O)c3ccc(NCc4ccccc4I)cc3)CC2)NC2CCCCC12
InChIInChI=1S/C26H32IN5O2/c27-22-7-3-1-5-19(22)17-28-20-11-9-18(10-12-20)25(34)31-13-15-32(16-14-31)26-29-23-8-4-2-6-21(23)24(33)30-26/h1,3,5,7,9-12,21,23,26,28-29H,2,4,6,8,13-17H2,(H,30,33)
InChIKeyKWSRVDKIFALFBF-UHFFFAOYSA-N
XLogP3.22
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.48
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[[2-(trifluoromethoxy)phenyl]methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
CID 165414439
2-[4-[4-(3,4-difluorophenyl)-2-fluorobenzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
CID 165414526
2-[4-[4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
CID 165414467
(4-cyclopentylpiperazin-1-yl)-(2-iodophenyl)methanone
CID 60735523
[4-(cyclopentylmethylamino)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 90728867
2-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
CID 165414617
[4-[(3-tert-butyl-1-phenylpyrazol-4-yl)methylamino]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 99799356
(4-cyclopropylpiperazin-1-yl)-[4-(propylamino)phenyl]methanone
CID 62178193
[4-[1-[4-(naphthalen-2-ylmethylamino)benzoyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 59625930
(2-iodophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 119999409
[4-(2-iodobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 108534189
(2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 59992050

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2-iodophenyl)methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-[4-[(2-iodophenyl)methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 165414437) is 2-[4-[4-[(2-iodophenyl)methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[4-[(2-iodophenyl)methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-[4-[(2-iodophenyl)methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is O=C1NC(N2CCN(C(=O)c3ccc(NCc4ccccc4I)cc3)CC2)NC2CCCCC12.
What is the InChIKey of 2-[4-[4-[(2-iodophenyl)methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is KWSRVDKIFALFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32IN5O2/c27-22-7-3-1-5-19(22)17-28-20-11-9-18(10-12-20)25(34)31-13-15-32(16-14-31)26-29-23-8-4-2-6-21(23)24(33)30-26/h1,3,5,7,9-12,21,23,26,28-29H,2,4,6,8,13-17H2,(H,30,33).
What are the key properties of 2-[4-[4-[(2-iodophenyl)methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
2-[4-[4-[(2-iodophenyl)methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 573.48 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2-iodophenyl)methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 165414437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).