N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]cyclohexanecarboxamide

C25H36N4O5 — CID 162701298

IUPACN-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]cyclohexanecarboxamide
SMILESCCn1c(NC(=O)C2CCCCC2)nc2c(OC)c(OCCCN3CCOCC3)ccc2c1=O
InChIInChI=1S/C25H36N4O5/c1-3-29-24(31)19-10-11-20(34-15-7-12-28-13-16-33-17-14-28)22(32-2)21(19)26-25(29)27-23(30)18-8-5-4-6-9-18/h10-11,18H,3-9,12-17H2,1-2H3,(H,26,27,30)
InChIKeyAFUMHFMNAIHYRL-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.04
Rot. Bonds9

About N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]cyclohexanecarboxamide

N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]cyclohexanecarboxamide (PubChem CID 162701298) has the molecular formula C25H36N4O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]cyclohexanecarboxamide
PubChem CID162701298
Molecular FormulaC25H36N4O5
Molecular Weight472.59 g/mol
Exact Mass472.27
IUPAC NameN-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]cyclohexanecarboxamide
SMILESCCn1c(NC(=O)C2CCCCC2)nc2c(OC)c(OCCCN3CCOCC3)ccc2c1=O
InChIInChI=1S/C25H36N4O5/c1-3-29-24(31)19-10-11-20(34-15-7-12-28-13-16-33-17-14-28)22(32-2)21(19)26-25(29)27-23(30)18-8-5-4-6-9-18/h10-11,18H,3-9,12-17H2,1-2H3,(H,26,27,30)
InChIKeyAFUMHFMNAIHYRL-UHFFFAOYSA-N
XLogP3.04
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]cyclohexanecarboxamide (CID 162701298) is N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]cyclohexanecarboxamide is CCn1c(NC(=O)C2CCCCC2)nc2c(OC)c(OCCCN3CCOCC3)ccc2c1=O.
What is the InChIKey of N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]cyclohexanecarboxamide?
The InChIKey is AFUMHFMNAIHYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O5/c1-3-29-24(31)19-10-11-20(34-15-7-12-28-13-16-33-17-14-28)22(32-2)21(19)26-25(29)27-23(30)18-8-5-4-6-9-18/h10-11,18H,3-9,12-17H2,1-2H3,(H,26,27,30).
What are the key properties of N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]cyclohexanecarboxamide?
N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]cyclohexanecarboxamide has a molecular weight of 472.59 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 162701298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).