10-ethoxy-11-methoxy-3-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7,8,12b-tetrahydro-1H-pyrimido[6,1-a][2]benzazepin-4-one

C29H37N7O3 — CID 171990770

IUPAC10-ethoxy-11-methoxy-3-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7,8,12b-tetrahydro-1H-pyrimido[6,1-a][2]benzazepin-4-one
SMILESCCOc1cc2c(cc1OC)C1C/C(=N\c3c(C)cc(C)cc3C)N(CCNc3ncn[nH]3)C(=O)N1CCC2
InChIInChI=1S/C29H37N7O3/c1-6-39-25-14-21-8-7-10-35-23(22(21)15-24(25)38-5)16-26(33-27-19(3)12-18(2)13-20(27)4)36(29(35)37)11-9-30-28-31-17-32-34-28/h12-15,17,23H,6-11,16H2,1-5H3,(H2,30,31,32,34)/b33-26+
InChIKeyJUZFJVLKPDANKC-MHTZHOPKSA-N
MW531.66 g/mol
LogP5.09
Rot. Bonds8

About 10-ethoxy-11-methoxy-3-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7,8,12b-tetrahydro-1H-pyrimido[6,1-a][2]benzazepin-4-one

10-ethoxy-11-methoxy-3-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7,8,12b-tetrahydro-1H-pyrimido[6,1-a][2]benzazepin-4-one (PubChem CID 171990770) has the molecular formula C29H37N7O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is 10-ethoxy-11-methoxy-3-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7,8,12b-tetrahydro-1H-pyrimido[6,1-a][2]benzazepin-4-one.

Molecular Properties

Compound Name10-ethoxy-11-methoxy-3-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7,8,12b-tetrahydro-1H-pyrimido[6,1-a][2]benzazepin-4-one
PubChem CID171990770
Molecular FormulaC29H37N7O3
Molecular Weight531.66 g/mol
Exact Mass531.30
IUPAC Name10-ethoxy-11-methoxy-3-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7,8,12b-tetrahydro-1H-pyrimido[6,1-a][2]benzazepin-4-one
SMILESCCOc1cc2c(cc1OC)C1C/C(=N\c3c(C)cc(C)cc3C)N(CCNc3ncn[nH]3)C(=O)N1CCC2
InChIInChI=1S/C29H37N7O3/c1-6-39-25-14-21-8-7-10-35-23(22(21)15-24(25)38-5)16-26(33-27-19(3)12-18(2)13-20(27)4)36(29(35)37)11-9-30-28-31-17-32-34-28/h12-15,17,23H,6-11,16H2,1-5H3,(H2,30,31,32,34)/b33-26+
InChIKeyJUZFJVLKPDANKC-MHTZHOPKSA-N
XLogP5.09
TPSA107.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-ethoxy-11-methoxy-3-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7,8,12b-tetrahydro-1H-pyrimido[6,1-a][2]benzazepin-4-one?
The IUPAC name of 10-ethoxy-11-methoxy-3-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7,8,12b-tetrahydro-1H-pyrimido[6,1-a][2]benzazepin-4-one (CID 171990770) is 10-ethoxy-11-methoxy-3-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7,8,12b-tetrahydro-1H-pyrimido[6,1-a][2]benzazepin-4-one.
What is the SMILES notation for 10-ethoxy-11-methoxy-3-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7,8,12b-tetrahydro-1H-pyrimido[6,1-a][2]benzazepin-4-one?
The canonical SMILES for 10-ethoxy-11-methoxy-3-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7,8,12b-tetrahydro-1H-pyrimido[6,1-a][2]benzazepin-4-one is CCOc1cc2c(cc1OC)C1C/C(=N\c3c(C)cc(C)cc3C)N(CCNc3ncn[nH]3)C(=O)N1CCC2.
What is the InChIKey of 10-ethoxy-11-methoxy-3-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7,8,12b-tetrahydro-1H-pyrimido[6,1-a][2]benzazepin-4-one?
The InChIKey is JUZFJVLKPDANKC-MHTZHOPKSA-N. The full InChI is InChI=1S/C29H37N7O3/c1-6-39-25-14-21-8-7-10-35-23(22(21)15-24(25)38-5)16-26(33-27-19(3)12-18(2)13-20(27)4)36(29(35)37)11-9-30-28-31-17-32-34-28/h12-15,17,23H,6-11,16H2,1-5H3,(H2,30,31,32,34)/b33-26+.
What are the key properties of 10-ethoxy-11-methoxy-3-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7,8,12b-tetrahydro-1H-pyrimido[6,1-a][2]benzazepin-4-one?
10-ethoxy-11-methoxy-3-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7,8,12b-tetrahydro-1H-pyrimido[6,1-a][2]benzazepin-4-one has a molecular weight of 531.66 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethoxy-11-methoxy-3-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7,8,12b-tetrahydro-1H-pyrimido[6,1-a][2]benzazepin-4-one is sourced from PubChem (CID 171990770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).