2-[3-[(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one

C22H26IN5O — CID 135906470

IUPAC2-[3-[(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one
SMILESCCc1cc(I)c2c(c1)C(NCCCNc1nc3ccccc3c(=O)[nH]1)CCN2
InChIInChI=1S/C22H26IN5O/c1-2-14-12-16-18(8-11-25-20(16)17(23)13-14)24-9-5-10-26-22-27-19-7-4-3-6-15(19)21(29)28-22/h3-4,6-7,12-13,18,24-25H,2,5,8-11H2,1H3,(H2,26,27,28,29)
InChIKeySFIPHHPETJSJIE-UHFFFAOYSA-N
MW503.39 g/mol
LogP4.04
Rot. Bonds7

About 2-[3-[(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one

2-[3-[(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one (PubChem CID 135906470) has the molecular formula C22H26IN5O and a molecular weight of 503.39 g/mol. Its IUPAC name is 2-[3-[(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-[(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one
PubChem CID135906470
Molecular FormulaC22H26IN5O
Molecular Weight503.39 g/mol
Exact Mass503.12
IUPAC Name2-[3-[(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one
SMILESCCc1cc(I)c2c(c1)C(NCCCNc1nc3ccccc3c(=O)[nH]1)CCN2
InChIInChI=1S/C22H26IN5O/c1-2-14-12-16-18(8-11-25-20(16)17(23)13-14)24-9-5-10-26-22-27-19-7-4-3-6-15(19)21(29)28-22/h3-4,6-7,12-13,18,24-25H,2,5,8-11H2,1H3,(H2,26,27,28,29)
InChIKeySFIPHHPETJSJIE-UHFFFAOYSA-N
XLogP4.04
TPSA81.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.39
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one with MolForge

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Related Compounds

2,3-Dihydro-2-(3-methylphenyl)-4(1H)-quinazolinone
CID 292559
2-(4-(dimethylamino)phenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 3157451
Nsc158383
CID 292556
3-(4-Methylphenyl)-2-(1-phenylethyl)-1,2-dihydroquinazolin-4-one
CID 4052597
2-(3,5-dimethylanilino)-4(3H)-quinazolinone
CID 135439663
1-Benzyl-2,2-diisobutyl-2,3-dihydro-1Hquinazolin-4-one (2ad)
CID 126962547
N-(2,4-dimethylphenyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 975079
3-amino-1-(4-methylphenyl)-1H-[1,3,5]triazino[1,2-a]quinazolin-6-ol
CID 4859633
4(1H)-Quinazolinone,4-dimethylphenyl)-2,3-dihydro-
CID 292555
2-[4-(Diethylamino)phenyl]-2,3-dihydro-4(1H)-quinazolinone
CID 300574
3-(2-Diethylaminoethyl)-2-(4-dimethylaminophenyl)-1,2-dihydroquinazolin-4-one
CID 5131768
2-(4-(4-phenyl-5,6-dihydropyridin-1(2H)-yl)piperidin-1-yl)quinazolin-4(3H)-one
CID 135529346

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one?
The IUPAC name of 2-[3-[(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one (CID 135906470) is 2-[3-[(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-[(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-[(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one is CCc1cc(I)c2c(c1)C(NCCCNc1nc3ccccc3c(=O)[nH]1)CCN2.
What is the InChIKey of 2-[3-[(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one?
The InChIKey is SFIPHHPETJSJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26IN5O/c1-2-14-12-16-18(8-11-25-20(16)17(23)13-14)24-9-5-10-26-22-27-19-7-4-3-6-15(19)21(29)28-22/h3-4,6-7,12-13,18,24-25H,2,5,8-11H2,1H3,(H2,26,27,28,29).
What are the key properties of 2-[3-[(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one?
2-[3-[(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one has a molecular weight of 503.39 g/mol, XLogP of 4.04, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one is sourced from PubChem (CID 135906470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).