(2R)-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one

C25H24N2O5 — CID 41328394

IUPAC(2R)-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(CCN2C(=O)c3ccccc3N[C@H]2c2cc(OC)c3c(c2)OCO3)cc1
InChIInChI=1S/C25H24N2O5/c1-29-18-9-7-16(8-10-18)11-12-27-24(26-20-6-4-3-5-19(20)25(27)28)17-13-21(30-2)23-22(14-17)31-15-32-23/h3-10,13-14,24,26H,11-12,15H2,1-2H3/t24-/m1/s1
InChIKeyXAIACUAKZTZZHA-XMMPIXPASA-N
MW432.48 g/mol
LogP4.24
Rot. Bonds6

About (2R)-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one

(2R)-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one (PubChem CID 41328394) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is (2R)-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one
PubChem CID41328394
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name(2R)-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(CCN2C(=O)c3ccccc3N[C@H]2c2cc(OC)c3c(c2)OCO3)cc1
InChIInChI=1S/C25H24N2O5/c1-29-18-9-7-16(8-10-18)11-12-27-24(26-20-6-4-3-5-19(20)25(27)28)17-13-21(30-2)23-22(14-17)31-15-32-23/h3-10,13-14,24,26H,11-12,15H2,1-2H3/t24-/m1/s1
InChIKeyXAIACUAKZTZZHA-XMMPIXPASA-N
XLogP4.24
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(3,5-dimethoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one
CID 9007084
2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-methoxyethyl)-1,2-dihydroquinazolin-4-one
CID 46515568
4-[(2S)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid
CID 9007070
2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one
CID 54779981
(2R)-2-(3-ethoxy-2-hydroxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one
CID 9007058
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one
CID 7777989
(2S)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,2-dihydroquinazolin-4-one
CID 41064218
(2S)-2-(4-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 720958
(2S)-3-propyl-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1131631
3-(2-methoxyethyl)-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54778763
(2R)-2-(3,4-dihydroxy-5-methoxyphenyl)-3-(2-methoxyethyl)-1,2-dihydroquinazolin-4-one
CID 32608981
methyl 4-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-3-yl]butanoate
CID 122179904

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one (CID 41328394) is (2R)-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one is COc1ccc(CCN2C(=O)c3ccccc3N[C@H]2c2cc(OC)c3c(c2)OCO3)cc1.
What is the InChIKey of (2R)-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is XAIACUAKZTZZHA-XMMPIXPASA-N. The full InChI is InChI=1S/C25H24N2O5/c1-29-18-9-7-16(8-10-18)11-12-27-24(26-20-6-4-3-5-19(20)25(27)28)17-13-21(30-2)23-22(14-17)31-15-32-23/h3-10,13-14,24,26H,11-12,15H2,1-2H3/t24-/m1/s1.
What are the key properties of (2R)-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one?
(2R)-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 432.48 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 41328394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).