2-[[[(1R)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

C27H29N3O5 — CID 135964295

IUPAC2-[[[(1R)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1ccc(C[C@@H](NCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H29N3O5/c1-32-19-9-5-17(6-10-19)13-22(18-7-11-20(33-2)12-8-18)28-16-26-29-23-15-25(35-4)24(34-3)14-21(23)27(31)30-26/h5-12,14-15,22,28H,13,16H2,1-4H3,(H,29,30,31)/t22-/m1/s1
InChIKeyZTJOXRSRAPPHLJ-JOCHJYFZSA-N
MW475.55 g/mol
LogP4.03
Rot. Bonds10

About 2-[[[(1R)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[[[(1R)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135964295) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-[[[(1R)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[[(1R)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135964295
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name2-[[[(1R)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1ccc(C[C@@H](NCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H29N3O5/c1-32-19-9-5-17(6-10-19)13-22(18-7-11-20(33-2)12-8-18)28-16-26-29-23-15-25(35-4)24(34-3)14-21(23)27(31)30-26/h5-12,14-15,22,28H,13,16H2,1-4H3,(H,29,30,31)/t22-/m1/s1
InChIKeyZTJOXRSRAPPHLJ-JOCHJYFZSA-N
XLogP4.03
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[[(1R)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-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

Related Compounds

2-[[[(1R)-1-(4-bromophenyl)propyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135964329
6,7-dimethoxy-2-[[[(1R)-1-phenylethyl]amino]methyl]-3H-quinazolin-4-one
CID 135767367
2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135809490
2-[[[1-(4-tert-butylphenyl)-2-methylpropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135848624
2-[[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135964332
2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135751347
6,7-dimethoxy-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135722533
2-(cyclopropylmethyl)-6,7-dimethoxy-3H-quinazolin-4-one
CID 136640407
N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-4-(2-methylpropyl)benzamide
CID 135820924
6-ethoxy-2-ethyl-7-methoxy-3H-quinazolin-4-one
CID 137010023
2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135519701
2-[[ethyl-[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 136733875

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[[[(1R)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135964295) is 2-[[[(1R)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[[(1R)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[[[(1R)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is COc1ccc(C[C@@H](NCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[[[(1R)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is ZTJOXRSRAPPHLJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-32-19-9-5-17(6-10-19)13-22(18-7-11-20(33-2)12-8-18)28-16-26-29-23-15-25(35-4)24(34-3)14-21(23)27(31)30-26/h5-12,14-15,22,28H,13,16H2,1-4H3,(H,29,30,31)/t22-/m1/s1.
What are the key properties of 2-[[[(1R)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[[[(1R)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 475.55 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135964295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).