N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-1-prop-2-enoylazetidine-3-carboxamide

C20H24N4O5 — CID 166420525

IUPACN-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-1-prop-2-enoylazetidine-3-carboxamide
SMILESC=CC(=O)N1CC(C(=O)N(CC)Cc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)C1
InChIInChI=1S/C20H24N4O5/c1-5-18(25)24-9-12(10-24)20(27)23(6-2)11-17-21-14-8-16(29-4)15(28-3)7-13(14)19(26)22-17/h5,7-8,12H,1,6,9-11H2,2-4H3,(H,21,22,26)
InChIKeyHXTSYIRABRSAEP-UHFFFAOYSA-N
MW400.44 g/mol
LogP0.93
Rot. Bonds7

About N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-1-prop-2-enoylazetidine-3-carboxamide

N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-1-prop-2-enoylazetidine-3-carboxamide (PubChem CID 166420525) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-1-prop-2-enoylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-1-prop-2-enoylazetidine-3-carboxamide
PubChem CID166420525
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC NameN-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-1-prop-2-enoylazetidine-3-carboxamide
SMILESC=CC(=O)N1CC(C(=O)N(CC)Cc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)C1
InChIInChI=1S/C20H24N4O5/c1-5-18(25)24-9-12(10-24)20(27)23(6-2)11-17-21-14-8-16(29-4)15(28-3)7-13(14)19(26)22-17/h5,7-8,12H,1,6,9-11H2,2-4H3,(H,21,22,26)
InChIKeyHXTSYIRABRSAEP-UHFFFAOYSA-N
XLogP0.93
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-1-prop-2-enoylazetidine-3-carboxamide?
The IUPAC name of N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-1-prop-2-enoylazetidine-3-carboxamide (CID 166420525) is N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-1-prop-2-enoylazetidine-3-carboxamide.
What is the SMILES notation for N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-1-prop-2-enoylazetidine-3-carboxamide?
The canonical SMILES for N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-1-prop-2-enoylazetidine-3-carboxamide is C=CC(=O)N1CC(C(=O)N(CC)Cc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)C1.
What is the InChIKey of N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-1-prop-2-enoylazetidine-3-carboxamide?
The InChIKey is HXTSYIRABRSAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-5-18(25)24-9-12(10-24)20(27)23(6-2)11-17-21-14-8-16(29-4)15(28-3)7-13(14)19(26)22-17/h5,7-8,12H,1,6,9-11H2,2-4H3,(H,21,22,26).
What are the key properties of N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-1-prop-2-enoylazetidine-3-carboxamide?
N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-1-prop-2-enoylazetidine-3-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-1-prop-2-enoylazetidine-3-carboxamide is sourced from PubChem (CID 166420525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).