7-chloro-4-(dimethylamino)-1-[3-[3-[4-(dimethylamino)-2-oxoquinazolin-1-yl]propylamino]phenyl]quinazolin-2-one

C29H30ClN7O2 — CID 171060920

IUPAC7-chloro-4-(dimethylamino)-1-[3-[3-[4-(dimethylamino)-2-oxoquinazolin-1-yl]propylamino]phenyl]quinazolin-2-one
SMILESCN(C)c1nc(=O)n(CCCNc2cccc(-n3c(=O)nc(N(C)C)c4ccc(Cl)cc43)c2)c2ccccc12
InChIInChI=1S/C29H30ClN7O2/c1-34(2)26-22-11-5-6-12-24(22)36(28(38)32-26)16-8-15-31-20-9-7-10-21(18-20)37-25-17-19(30)13-14-23(25)27(35(3)4)33-29(37)39/h5-7,9-14,17-18,31H,8,15-16H2,1-4H3
InChIKeyHOXHWONHDWIZFB-UHFFFAOYSA-N
MW544.06 g/mol
LogP4.38
Rot. Bonds8

About 7-chloro-4-(dimethylamino)-1-[3-[3-[4-(dimethylamino)-2-oxoquinazolin-1-yl]propylamino]phenyl]quinazolin-2-one

7-chloro-4-(dimethylamino)-1-[3-[3-[4-(dimethylamino)-2-oxoquinazolin-1-yl]propylamino]phenyl]quinazolin-2-one (PubChem CID 171060920) has the molecular formula C29H30ClN7O2 and a molecular weight of 544.06 g/mol. Its IUPAC name is 7-chloro-4-(dimethylamino)-1-[3-[3-[4-(dimethylamino)-2-oxoquinazolin-1-yl]propylamino]phenyl]quinazolin-2-one.

Molecular Properties

Compound Name7-chloro-4-(dimethylamino)-1-[3-[3-[4-(dimethylamino)-2-oxoquinazolin-1-yl]propylamino]phenyl]quinazolin-2-one
PubChem CID171060920
Molecular FormulaC29H30ClN7O2
Molecular Weight544.06 g/mol
Exact Mass543.21
IUPAC Name7-chloro-4-(dimethylamino)-1-[3-[3-[4-(dimethylamino)-2-oxoquinazolin-1-yl]propylamino]phenyl]quinazolin-2-one
SMILESCN(C)c1nc(=O)n(CCCNc2cccc(-n3c(=O)nc(N(C)C)c4ccc(Cl)cc43)c2)c2ccccc12
InChIInChI=1S/C29H30ClN7O2/c1-34(2)26-22-11-5-6-12-24(22)36(28(38)32-26)16-8-15-31-20-9-7-10-21(18-20)37-25-17-19(30)13-14-23(25)27(35(3)4)33-29(37)39/h5-7,9-14,17-18,31H,8,15-16H2,1-4H3
InChIKeyHOXHWONHDWIZFB-UHFFFAOYSA-N
XLogP4.38
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.06
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(dimethylamino)-1-[3-[3-[4-(dimethylamino)-2-oxoquinazolin-1-yl]propylamino]phenyl]quinazolin-2-one?
The IUPAC name of 7-chloro-4-(dimethylamino)-1-[3-[3-[4-(dimethylamino)-2-oxoquinazolin-1-yl]propylamino]phenyl]quinazolin-2-one (CID 171060920) is 7-chloro-4-(dimethylamino)-1-[3-[3-[4-(dimethylamino)-2-oxoquinazolin-1-yl]propylamino]phenyl]quinazolin-2-one.
What is the SMILES notation for 7-chloro-4-(dimethylamino)-1-[3-[3-[4-(dimethylamino)-2-oxoquinazolin-1-yl]propylamino]phenyl]quinazolin-2-one?
The canonical SMILES for 7-chloro-4-(dimethylamino)-1-[3-[3-[4-(dimethylamino)-2-oxoquinazolin-1-yl]propylamino]phenyl]quinazolin-2-one is CN(C)c1nc(=O)n(CCCNc2cccc(-n3c(=O)nc(N(C)C)c4ccc(Cl)cc43)c2)c2ccccc12.
What is the InChIKey of 7-chloro-4-(dimethylamino)-1-[3-[3-[4-(dimethylamino)-2-oxoquinazolin-1-yl]propylamino]phenyl]quinazolin-2-one?
The InChIKey is HOXHWONHDWIZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O2/c1-34(2)26-22-11-5-6-12-24(22)36(28(38)32-26)16-8-15-31-20-9-7-10-21(18-20)37-25-17-19(30)13-14-23(25)27(35(3)4)33-29(37)39/h5-7,9-14,17-18,31H,8,15-16H2,1-4H3.
What are the key properties of 7-chloro-4-(dimethylamino)-1-[3-[3-[4-(dimethylamino)-2-oxoquinazolin-1-yl]propylamino]phenyl]quinazolin-2-one?
7-chloro-4-(dimethylamino)-1-[3-[3-[4-(dimethylamino)-2-oxoquinazolin-1-yl]propylamino]phenyl]quinazolin-2-one has a molecular weight of 544.06 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(dimethylamino)-1-[3-[3-[4-(dimethylamino)-2-oxoquinazolin-1-yl]propylamino]phenyl]quinazolin-2-one is sourced from PubChem (CID 171060920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).