2-(4-cyanophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide

C33H29N5O3 — CID 46883293

IUPAC2-(4-cyanophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(C#N)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C33H29N5O3/c1-3-41-28-16-14-27(15-17-28)38-32(36-30-9-5-4-8-29(30)33(38)40)23(2)37(22-26-7-6-18-35-21-26)31(39)19-24-10-12-25(20-34)13-11-24/h4-18,21,23H,3,19,22H2,1-2H3/t23-/m1/s1
InChIKeyLNYMTXHURXCJML-HSZRJFAPSA-N
MW543.63 g/mol
LogP5.38
Rot. Bonds9

About 2-(4-cyanophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide

2-(4-cyanophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 46883293) has the molecular formula C33H29N5O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-cyanophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID46883293
Molecular FormulaC33H29N5O3
Molecular Weight543.63 g/mol
Exact Mass543.23
IUPAC Name2-(4-cyanophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(C#N)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C33H29N5O3/c1-3-41-28-16-14-27(15-17-28)38-32(36-30-9-5-4-8-29(30)33(38)40)23(2)37(22-26-7-6-18-35-21-26)31(39)19-24-10-12-25(20-34)13-11-24/h4-18,21,23H,3,19,22H2,1-2H3/t23-/m1/s1
InChIKeyLNYMTXHURXCJML-HSZRJFAPSA-N
XLogP5.38
TPSA101.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-(4-cyanophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide (CID 46883293) is 2-(4-cyanophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-cyanophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(4-cyanophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide is CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(C#N)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-(4-cyanophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is LNYMTXHURXCJML-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H29N5O3/c1-3-41-28-16-14-27(15-17-28)38-32(36-30-9-5-4-8-29(30)33(38)40)23(2)37(22-26-7-6-18-35-21-26)31(39)19-24-10-12-25(20-34)13-11-24/h4-18,21,23H,3,19,22H2,1-2H3/t23-/m1/s1.
What are the key properties of 2-(4-cyanophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide?
2-(4-cyanophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 543.63 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 46883293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).