(5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid

C25H26N6O5 — CID 135304565

IUPAC(5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid
SMILESC=CCOc1ccc(N2CCOCC2)cc1C(=O)N(C(=O)O)c1cccc(-c2nncn2CC=C)n1
InChIInChI=1S/C25H26N6O5/c1-3-10-30-17-26-28-23(30)20-6-5-7-22(27-20)31(25(33)34)24(32)19-16-18(29-11-14-35-15-12-29)8-9-21(19)36-13-4-2/h3-9,16-17H,1-2,10-15H2,(H,33,34)
InChIKeyNLLHZCMNWVPKAX-UHFFFAOYSA-N
MW490.52 g/mol
LogP3.25
Rot. Bonds9

About (5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid

(5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid (PubChem CID 135304565) has the molecular formula C25H26N6O5 and a molecular weight of 490.52 g/mol. Its IUPAC name is (5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Name(5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid
PubChem CID135304565
Molecular FormulaC25H26N6O5
Molecular Weight490.52 g/mol
Exact Mass490.20
IUPAC Name(5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid
SMILESC=CCOc1ccc(N2CCOCC2)cc1C(=O)N(C(=O)O)c1cccc(-c2nncn2CC=C)n1
InChIInChI=1S/C25H26N6O5/c1-3-10-30-17-26-28-23(30)20-6-5-7-22(27-20)31(25(33)34)24(32)19-16-18(29-11-14-35-15-12-29)8-9-21(19)36-13-4-2/h3-9,16-17H,1-2,10-15H2,(H,33,34)
InChIKeyNLLHZCMNWVPKAX-UHFFFAOYSA-N
XLogP3.25
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid?
The IUPAC name of (5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid (CID 135304565) is (5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid.
What is the SMILES notation for (5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid?
The canonical SMILES for (5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid is C=CCOc1ccc(N2CCOCC2)cc1C(=O)N(C(=O)O)c1cccc(-c2nncn2CC=C)n1.
What is the InChIKey of (5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid?
The InChIKey is NLLHZCMNWVPKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O5/c1-3-10-30-17-26-28-23(30)20-6-5-7-22(27-20)31(25(33)34)24(32)19-16-18(29-11-14-35-15-12-29)8-9-21(19)36-13-4-2/h3-9,16-17H,1-2,10-15H2,(H,33,34).
What are the key properties of (5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid?
(5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid has a molecular weight of 490.52 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamic acid is sourced from PubChem (CID 135304565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).