(4-tert-butylphenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]methanone

C26H31N3O3 — CID 155563350

IUPAC(4-tert-butylphenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]methanone
SMILESCOc1cc2ncnc(C3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)c2cc1OC
InChIInChI=1S/C26H31N3O3/c1-26(2,3)19-8-6-18(7-9-19)25(30)29-12-10-17(11-13-29)24-20-14-22(31-4)23(32-5)15-21(20)27-16-28-24/h6-9,14-17H,10-13H2,1-5H3
InChIKeyITEBOJALZVAMBK-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.96
Rot. Bonds4

About (4-tert-butylphenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]methanone

(4-tert-butylphenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]methanone (PubChem CID 155563350) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]methanone
PubChem CID155563350
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name(4-tert-butylphenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]methanone
SMILESCOc1cc2ncnc(C3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)c2cc1OC
InChIInChI=1S/C26H31N3O3/c1-26(2,3)19-8-6-18(7-9-19)25(30)29-12-10-17(11-13-29)24-20-14-22(31-4)23(32-5)15-21(20)27-16-28-24/h6-9,14-17H,10-13H2,1-5H3
InChIKeyITEBOJALZVAMBK-UHFFFAOYSA-N
XLogP4.96
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]methanone (CID 155563350) is (4-tert-butylphenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]methanone is COc1cc2ncnc(C3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)c2cc1OC.
What is the InChIKey of (4-tert-butylphenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]methanone?
The InChIKey is ITEBOJALZVAMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-26(2,3)19-8-6-18(7-9-19)25(30)29-12-10-17(11-13-29)24-20-14-22(31-4)23(32-5)15-21(20)27-16-28-24/h6-9,14-17H,10-13H2,1-5H3.
What are the key properties of (4-tert-butylphenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]methanone?
(4-tert-butylphenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]methanone has a molecular weight of 433.55 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 155563350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).