2-[2-(3-chlorophenyl)-6-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide

C27H31ClN4O4 — CID 53322164

IUPAC2-[2-(3-chlorophenyl)-6-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide
SMILESO=C(Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1
InChIInChI=1S/C27H31ClN4O4/c28-21-4-1-3-20(15-21)26-30-24-8-7-22(36-12-2-9-31-10-13-35-14-11-31)16-23(24)27(34)32(26)18-25(33)29-17-19-5-6-19/h1,3-4,7-8,15-16,19H,2,5-6,9-14,17-18H2,(H,29,33)
InChIKeyYKTYWHKSRXLXIJ-UHFFFAOYSA-N
MW511.02 g/mol
LogP3.34
Rot. Bonds10

About 2-[2-(3-chlorophenyl)-6-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide

2-[2-(3-chlorophenyl)-6-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide (PubChem CID 53322164) has the molecular formula C27H31ClN4O4 and a molecular weight of 511.02 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-6-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-6-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide
PubChem CID53322164
Molecular FormulaC27H31ClN4O4
Molecular Weight511.02 g/mol
Exact Mass510.20
IUPAC Name2-[2-(3-chlorophenyl)-6-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide
SMILESO=C(Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1
InChIInChI=1S/C27H31ClN4O4/c28-21-4-1-3-20(15-21)26-30-24-8-7-22(36-12-2-9-31-10-13-35-14-11-31)16-23(24)27(34)32(26)18-25(33)29-17-19-5-6-19/h1,3-4,7-8,15-16,19H,2,5-6,9-14,17-18H2,(H,29,33)
InChIKeyYKTYWHKSRXLXIJ-UHFFFAOYSA-N
XLogP3.34
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.02
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-6-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide?
The IUPAC name of 2-[2-(3-chlorophenyl)-6-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide (CID 53322164) is 2-[2-(3-chlorophenyl)-6-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-6-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide?
The canonical SMILES for 2-[2-(3-chlorophenyl)-6-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide is O=C(Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1.
What is the InChIKey of 2-[2-(3-chlorophenyl)-6-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide?
The InChIKey is YKTYWHKSRXLXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O4/c28-21-4-1-3-20(15-21)26-30-24-8-7-22(36-12-2-9-31-10-13-35-14-11-31)16-23(24)27(34)32(26)18-25(33)29-17-19-5-6-19/h1,3-4,7-8,15-16,19H,2,5-6,9-14,17-18H2,(H,29,33).
What are the key properties of 2-[2-(3-chlorophenyl)-6-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide?
2-[2-(3-chlorophenyl)-6-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide has a molecular weight of 511.02 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-6-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide is sourced from PubChem (CID 53322164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).