2-[4-[7-[(1-ethylpiperidin-3-yl)methoxy]-6-methoxyquinazolin-4-yl]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide

C30H37N7O3 — CID 170160117

IUPAC2-[4-[7-[(1-ethylpiperidin-3-yl)methoxy]-6-methoxyquinazolin-4-yl]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide
SMILESCCN1CCCC(COc2cc3ncnc(-c4ccc(C(C(N)=O)n5cc(C(C)C)nn5)cc4)c3cc2OC)C1
InChIInChI=1S/C30H37N7O3/c1-5-36-12-6-7-20(15-36)17-40-27-14-24-23(13-26(27)39-4)28(33-18-32-24)21-8-10-22(11-9-21)29(30(31)38)37-16-25(19(2)3)34-35-37/h8-11,13-14,16,18-20,29H,5-7,12,15,17H2,1-4H3,(H2,31,38)
InChIKeySZPNMUJTVDWBNQ-UHFFFAOYSA-N
MW543.67 g/mol
LogP4.21
Rot. Bonds10

About 2-[4-[7-[(1-ethylpiperidin-3-yl)methoxy]-6-methoxyquinazolin-4-yl]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide

2-[4-[7-[(1-ethylpiperidin-3-yl)methoxy]-6-methoxyquinazolin-4-yl]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide (PubChem CID 170160117) has the molecular formula C30H37N7O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is 2-[4-[7-[(1-ethylpiperidin-3-yl)methoxy]-6-methoxyquinazolin-4-yl]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide.

Molecular Properties

Compound Name2-[4-[7-[(1-ethylpiperidin-3-yl)methoxy]-6-methoxyquinazolin-4-yl]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide
PubChem CID170160117
Molecular FormulaC30H37N7O3
Molecular Weight543.67 g/mol
Exact Mass543.30
IUPAC Name2-[4-[7-[(1-ethylpiperidin-3-yl)methoxy]-6-methoxyquinazolin-4-yl]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide
SMILESCCN1CCCC(COc2cc3ncnc(-c4ccc(C(C(N)=O)n5cc(C(C)C)nn5)cc4)c3cc2OC)C1
InChIInChI=1S/C30H37N7O3/c1-5-36-12-6-7-20(15-36)17-40-27-14-24-23(13-26(27)39-4)28(33-18-32-24)21-8-10-22(11-9-21)29(30(31)38)37-16-25(19(2)3)34-35-37/h8-11,13-14,16,18-20,29H,5-7,12,15,17H2,1-4H3,(H2,31,38)
InChIKeySZPNMUJTVDWBNQ-UHFFFAOYSA-N
XLogP4.21
TPSA121.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[(1-ethylpiperidin-3-yl)methoxy]-6-methoxyquinazolin-4-yl]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide?
The IUPAC name of 2-[4-[7-[(1-ethylpiperidin-3-yl)methoxy]-6-methoxyquinazolin-4-yl]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide (CID 170160117) is 2-[4-[7-[(1-ethylpiperidin-3-yl)methoxy]-6-methoxyquinazolin-4-yl]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide.
What is the SMILES notation for 2-[4-[7-[(1-ethylpiperidin-3-yl)methoxy]-6-methoxyquinazolin-4-yl]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide?
The canonical SMILES for 2-[4-[7-[(1-ethylpiperidin-3-yl)methoxy]-6-methoxyquinazolin-4-yl]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide is CCN1CCCC(COc2cc3ncnc(-c4ccc(C(C(N)=O)n5cc(C(C)C)nn5)cc4)c3cc2OC)C1.
What is the InChIKey of 2-[4-[7-[(1-ethylpiperidin-3-yl)methoxy]-6-methoxyquinazolin-4-yl]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide?
The InChIKey is SZPNMUJTVDWBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3/c1-5-36-12-6-7-20(15-36)17-40-27-14-24-23(13-26(27)39-4)28(33-18-32-24)21-8-10-22(11-9-21)29(30(31)38)37-16-25(19(2)3)34-35-37/h8-11,13-14,16,18-20,29H,5-7,12,15,17H2,1-4H3,(H2,31,38).
What are the key properties of 2-[4-[7-[(1-ethylpiperidin-3-yl)methoxy]-6-methoxyquinazolin-4-yl]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide?
2-[4-[7-[(1-ethylpiperidin-3-yl)methoxy]-6-methoxyquinazolin-4-yl]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide has a molecular weight of 543.67 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[(1-ethylpiperidin-3-yl)methoxy]-6-methoxyquinazolin-4-yl]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide is sourced from PubChem (CID 170160117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).