2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-(111C)methylquinazolin-4-one

C23H29N3O4 — CID 56668955

IUPAC2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-(111C)methylquinazolin-4-one
SMILESCOc1ccc2nc(-c3ccc(OCC(O)CNC(C)(C)C)cc3)n([11CH3])c(=O)c2c1
InChIInChI=1S/C23H29N3O4/c1-23(2,3)24-13-16(27)14-30-17-8-6-15(7-9-17)21-25-20-11-10-18(29-5)12-19(20)22(28)26(21)4/h6-12,16,24,27H,13-14H2,1-5H3/i4-1
InChIKeyNJLURZOPCFJTSE-NUTRPMROSA-N
MW410.50 g/mol
LogP2.74
Rot. Bonds7

About 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-(111C)methylquinazolin-4-one

2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-(111C)methylquinazolin-4-one (PubChem CID 56668955) has the molecular formula C23H29N3O4 and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-(111C)methylquinazolin-4-one.

Molecular Properties

Compound Name2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-(111C)methylquinazolin-4-one
PubChem CID56668955
Molecular FormulaC23H29N3O4
Molecular Weight410.50 g/mol
Exact Mass410.23
IUPAC Name2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-(111C)methylquinazolin-4-one
SMILESCOc1ccc2nc(-c3ccc(OCC(O)CNC(C)(C)C)cc3)n([11CH3])c(=O)c2c1
InChIInChI=1S/C23H29N3O4/c1-23(2,3)24-13-16(27)14-30-17-8-6-15(7-9-17)21-25-20-11-10-18(29-5)12-19(20)22(28)26(21)4/h6-12,16,24,27H,13-14H2,1-5H3/i4-1
InChIKeyNJLURZOPCFJTSE-NUTRPMROSA-N
XLogP2.74
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-(111C)methylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-(111C)methylquinazolin-4-one?
The IUPAC name of 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-(111C)methylquinazolin-4-one (CID 56668955) is 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-(111C)methylquinazolin-4-one.
What is the SMILES notation for 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-(111C)methylquinazolin-4-one?
The canonical SMILES for 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-(111C)methylquinazolin-4-one is COc1ccc2nc(-c3ccc(OCC(O)CNC(C)(C)C)cc3)n([11CH3])c(=O)c2c1.
What is the InChIKey of 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-(111C)methylquinazolin-4-one?
The InChIKey is NJLURZOPCFJTSE-NUTRPMROSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-23(2,3)24-13-16(27)14-30-17-8-6-15(7-9-17)21-25-20-11-10-18(29-5)12-19(20)22(28)26(21)4/h6-12,16,24,27H,13-14H2,1-5H3/i4-1.
What are the key properties of 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-(111C)methylquinazolin-4-one?
2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-(111C)methylquinazolin-4-one has a molecular weight of 410.50 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-(111C)methylquinazolin-4-one is sourced from PubChem (CID 56668955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).