N',N'-dimethyl-N-(2-naphthalen-2-yl-8-phenylquinazolin-4-yl)propane-1,3-diamine;2-naphthalen-2-yl-8-phenyl-3H-quinazolin-4-one

C53H44N6O — CID 162216990

IUPACN',N'-dimethyl-N-(2-naphthalen-2-yl-8-phenylquinazolin-4-yl)propane-1,3-diamine;2-naphthalen-2-yl-8-phenyl-3H-quinazolin-4-one
SMILESCN(C)CCCNc1nc(-c2ccc3ccccc3c2)nc2c(-c3ccccc3)cccc12.O=c1[nH]c(-c2ccc3ccccc3c2)nc2c(-c3ccccc3)cccc12
InChIInChI=1S/C29H28N4.C24H16N2O/c1-33(2)19-9-18-30-29-26-15-8-14-25(22-11-4-3-5-12-22)27(26)31-28(32-29)24-17-16-21-10-6-7-13-23(21)20-24;27-24-21-12-6-11-20(17-8-2-1-3-9-17)22(21)25-23(26-24)19-14-13-16-7-4-5-10-18(16)15-19/h3-8,10-17,20H,9,18-19H2,1-2H3,(H,30,31,32);1-15H,(H,25,26,27)
InChIKeyZTPJFWOIIHTGEQ-UHFFFAOYSA-N
MW780.98 g/mol
LogP11.89
Rot. Bonds9

About N',N'-dimethyl-N-(2-naphthalen-2-yl-8-phenylquinazolin-4-yl)propane-1,3-diamine;2-naphthalen-2-yl-8-phenyl-3H-quinazolin-4-one

N',N'-dimethyl-N-(2-naphthalen-2-yl-8-phenylquinazolin-4-yl)propane-1,3-diamine;2-naphthalen-2-yl-8-phenyl-3H-quinazolin-4-one (PubChem CID 162216990) has the molecular formula C53H44N6O and a molecular weight of 780.98 g/mol. Its IUPAC name is N',N'-dimethyl-N-(2-naphthalen-2-yl-8-phenylquinazolin-4-yl)propane-1,3-diamine;2-naphthalen-2-yl-8-phenyl-3H-quinazolin-4-one.

Molecular Properties

Compound NameN',N'-dimethyl-N-(2-naphthalen-2-yl-8-phenylquinazolin-4-yl)propane-1,3-diamine;2-naphthalen-2-yl-8-phenyl-3H-quinazolin-4-one
PubChem CID162216990
Molecular FormulaC53H44N6O
Molecular Weight780.98 g/mol
Exact Mass780.36
IUPAC NameN',N'-dimethyl-N-(2-naphthalen-2-yl-8-phenylquinazolin-4-yl)propane-1,3-diamine;2-naphthalen-2-yl-8-phenyl-3H-quinazolin-4-one
SMILESCN(C)CCCNc1nc(-c2ccc3ccccc3c2)nc2c(-c3ccccc3)cccc12.O=c1[nH]c(-c2ccc3ccccc3c2)nc2c(-c3ccccc3)cccc12
InChIInChI=1S/C29H28N4.C24H16N2O/c1-33(2)19-9-18-30-29-26-15-8-14-25(22-11-4-3-5-12-22)27(26)31-28(32-29)24-17-16-21-10-6-7-13-23(21)20-24;27-24-21-12-6-11-20(17-8-2-1-3-9-17)22(21)25-23(26-24)19-14-13-16-7-4-5-10-18(16)15-19/h3-8,10-17,20H,9,18-19H2,1-2H3,(H,30,31,32);1-15H,(H,25,26,27)
InChIKeyZTPJFWOIIHTGEQ-UHFFFAOYSA-N
XLogP11.89
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.98
LogP ≤ 511.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3,4-bis(ethenyl)phenyl]-8-phenyl-3H-quinazolin-4-one
CID 145099401
bis(N',N'-dimethyl-N-(2-naphthalen-2-ylquinolin-4-yl)propane-1,3-diamine);dihydrochloride
CID 157354468
N',N'-dimethyl-N-(2-thiophen-3-ylquinazolin-4-yl)propane-1,3-diamine
CID 156820966
N-(2,6-diphenylthieno[2,3-d]pyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine
CID 166431287
N',N'-dibutyl-N-(6,7-dimethoxy-2-naphthalen-2-ylquinazolin-4-yl)propane-1,3-diamine
CID 10278674
3-methyl-1-N-(2-naphthalen-2-ylquinazolin-4-yl)butane-1,3-diamine;dihydrochloride
CID 69076320
2-(1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]quinazoline-4,8-diamine;dihydrochloride
CID 69065347
N',N'-dimethyl-N-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinazolin-4-yl]propane-1,3-diamine
CID 24871938
N',N'-dimethyl-N-(2-naphthalen-2-ylquinolin-4-yl)butane-1,4-diamine
CID 10451757
2-(6-naphthalen-1-ylnaphthalen-2-yl)-4-(4-phenylnaphthalen-1-yl)-6-(5-phenylnaphthalen-1-yl)pyrimidine
CID 177076674
2-naphthalen-1-yl-4-(6-naphthalen-1-ylnaphthalen-2-yl)-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 177076826
8-[3-(dimethylamino)propylamino]-3-methyl-1H-quinolin-2-one
CID 122180537

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-(2-naphthalen-2-yl-8-phenylquinazolin-4-yl)propane-1,3-diamine;2-naphthalen-2-yl-8-phenyl-3H-quinazolin-4-one?
The IUPAC name of N',N'-dimethyl-N-(2-naphthalen-2-yl-8-phenylquinazolin-4-yl)propane-1,3-diamine;2-naphthalen-2-yl-8-phenyl-3H-quinazolin-4-one (CID 162216990) is N',N'-dimethyl-N-(2-naphthalen-2-yl-8-phenylquinazolin-4-yl)propane-1,3-diamine;2-naphthalen-2-yl-8-phenyl-3H-quinazolin-4-one.
What is the SMILES notation for N',N'-dimethyl-N-(2-naphthalen-2-yl-8-phenylquinazolin-4-yl)propane-1,3-diamine;2-naphthalen-2-yl-8-phenyl-3H-quinazolin-4-one?
The canonical SMILES for N',N'-dimethyl-N-(2-naphthalen-2-yl-8-phenylquinazolin-4-yl)propane-1,3-diamine;2-naphthalen-2-yl-8-phenyl-3H-quinazolin-4-one is CN(C)CCCNc1nc(-c2ccc3ccccc3c2)nc2c(-c3ccccc3)cccc12.O=c1[nH]c(-c2ccc3ccccc3c2)nc2c(-c3ccccc3)cccc12.
What is the InChIKey of N',N'-dimethyl-N-(2-naphthalen-2-yl-8-phenylquinazolin-4-yl)propane-1,3-diamine;2-naphthalen-2-yl-8-phenyl-3H-quinazolin-4-one?
The InChIKey is ZTPJFWOIIHTGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4.C24H16N2O/c1-33(2)19-9-18-30-29-26-15-8-14-25(22-11-4-3-5-12-22)27(26)31-28(32-29)24-17-16-21-10-6-7-13-23(21)20-24;27-24-21-12-6-11-20(17-8-2-1-3-9-17)22(21)25-23(26-24)19-14-13-16-7-4-5-10-18(16)15-19/h3-8,10-17,20H,9,18-19H2,1-2H3,(H,30,31,32);1-15H,(H,25,26,27).
What are the key properties of N',N'-dimethyl-N-(2-naphthalen-2-yl-8-phenylquinazolin-4-yl)propane-1,3-diamine;2-naphthalen-2-yl-8-phenyl-3H-quinazolin-4-one?
N',N'-dimethyl-N-(2-naphthalen-2-yl-8-phenylquinazolin-4-yl)propane-1,3-diamine;2-naphthalen-2-yl-8-phenyl-3H-quinazolin-4-one has a molecular weight of 780.98 g/mol, XLogP of 11.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(2-naphthalen-2-yl-8-phenylquinazolin-4-yl)propane-1,3-diamine;2-naphthalen-2-yl-8-phenyl-3H-quinazolin-4-one is sourced from PubChem (CID 162216990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).