2-[2-(3,4-dimethoxyphenyl)ethoxy]-6-(3-methyl-5-propan-2-ylphenyl)-4-piperidin-1-ylquinazoline

C33H39N3O3 — CID 70989231

IUPAC2-[2-(3,4-dimethoxyphenyl)ethoxy]-6-(3-methyl-5-propan-2-ylphenyl)-4-piperidin-1-ylquinazoline
SMILESCOc1ccc(CCOc2nc(N3CCCCC3)c3cc(-c4cc(C)cc(C(C)C)c4)ccc3n2)cc1OC
InChIInChI=1S/C33H39N3O3/c1-22(2)26-17-23(3)18-27(20-26)25-10-11-29-28(21-25)32(36-14-7-6-8-15-36)35-33(34-29)39-16-13-24-9-12-30(37-4)31(19-24)38-5/h9-12,17-22H,6-8,13-16H2,1-5H3
InChIKeyHKPMAXOULBPZGP-UHFFFAOYSA-N
MW525.69 g/mol
LogP7.36
Rot. Bonds9

About 2-[2-(3,4-dimethoxyphenyl)ethoxy]-6-(3-methyl-5-propan-2-ylphenyl)-4-piperidin-1-ylquinazoline

2-[2-(3,4-dimethoxyphenyl)ethoxy]-6-(3-methyl-5-propan-2-ylphenyl)-4-piperidin-1-ylquinazoline (PubChem CID 70989231) has the molecular formula C33H39N3O3 and a molecular weight of 525.69 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethoxy]-6-(3-methyl-5-propan-2-ylphenyl)-4-piperidin-1-ylquinazoline.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethoxy]-6-(3-methyl-5-propan-2-ylphenyl)-4-piperidin-1-ylquinazoline
PubChem CID70989231
Molecular FormulaC33H39N3O3
Molecular Weight525.69 g/mol
Exact Mass525.30
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethoxy]-6-(3-methyl-5-propan-2-ylphenyl)-4-piperidin-1-ylquinazoline
SMILESCOc1ccc(CCOc2nc(N3CCCCC3)c3cc(-c4cc(C)cc(C(C)C)c4)ccc3n2)cc1OC
InChIInChI=1S/C33H39N3O3/c1-22(2)26-17-23(3)18-27(20-26)25-10-11-29-28(21-25)32(36-14-7-6-8-15-36)35-33(34-29)39-16-13-24-9-12-30(37-4)31(19-24)38-5/h9-12,17-22H,6-8,13-16H2,1-5H3
InChIKeyHKPMAXOULBPZGP-UHFFFAOYSA-N
XLogP7.36
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[2-(3,4-dimethoxyphenyl)ethoxy]-6-(4-methoxyphenyl)quinazolin-4-yl]morpholine
CID 11477585
2-[2-(3,4-dimethoxyphenyl)ethoxy]-6-phenoxy-4-piperidin-1-ylquinazoline
CID 143340904
ethane;4-[2-[2-(3-ethyl-4-methoxyphenyl)ethoxy]-6-(4-methylphenyl)quinazolin-4-yl]morpholine
CID 143533323
3-[2-[2-(3,4-dimethoxyphenyl)ethoxy]-4-morpholin-4-ylquinazolin-6-yl]benzamide
CID 11214463
4-[2-[2-(3,4-dimethoxyphenyl)ethoxy]-6-[3-(3-methylphenyl)pyrazol-1-yl]pyrimidin-4-yl]morpholine
CID 156831887
4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-2-amine
CID 112922785
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-methyl-2-piperidin-1-ylquinolin-6-yl)butanediamide
CID 22427695
1-[2-[2-methoxy-4-[(3S)-3-methyl-5-(4-methylphenyl)pentyl]phenoxy]ethyl]pyrrolidine
CID 148956256
[4-[(E)-2-(6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-yl)ethenyl]phenyl]methanol
CID 139921676
2-[2-(3,4-dimethoxyphenyl)ethoxy]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 57141385
2-(azepan-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidin-4-amine
CID 112922536
3-[3-[2-(3,4-dimethoxyphenyl)ethoxy]phenyl]benzoic acid
CID 66858506

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethoxy]-6-(3-methyl-5-propan-2-ylphenyl)-4-piperidin-1-ylquinazoline?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethoxy]-6-(3-methyl-5-propan-2-ylphenyl)-4-piperidin-1-ylquinazoline (CID 70989231) is 2-[2-(3,4-dimethoxyphenyl)ethoxy]-6-(3-methyl-5-propan-2-ylphenyl)-4-piperidin-1-ylquinazoline.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethoxy]-6-(3-methyl-5-propan-2-ylphenyl)-4-piperidin-1-ylquinazoline?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethoxy]-6-(3-methyl-5-propan-2-ylphenyl)-4-piperidin-1-ylquinazoline is COc1ccc(CCOc2nc(N3CCCCC3)c3cc(-c4cc(C)cc(C(C)C)c4)ccc3n2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethoxy]-6-(3-methyl-5-propan-2-ylphenyl)-4-piperidin-1-ylquinazoline?
The InChIKey is HKPMAXOULBPZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3/c1-22(2)26-17-23(3)18-27(20-26)25-10-11-29-28(21-25)32(36-14-7-6-8-15-36)35-33(34-29)39-16-13-24-9-12-30(37-4)31(19-24)38-5/h9-12,17-22H,6-8,13-16H2,1-5H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethoxy]-6-(3-methyl-5-propan-2-ylphenyl)-4-piperidin-1-ylquinazoline?
2-[2-(3,4-dimethoxyphenyl)ethoxy]-6-(3-methyl-5-propan-2-ylphenyl)-4-piperidin-1-ylquinazoline has a molecular weight of 525.69 g/mol, XLogP of 7.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethoxy]-6-(3-methyl-5-propan-2-ylphenyl)-4-piperidin-1-ylquinazoline is sourced from PubChem (CID 70989231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).