9-ethoxy-10-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one

C27H33N7O3 — CID 171990768

IUPAC9-ethoxy-10-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one
SMILESCCOc1cc2c(cc1OC)C1C/C(=N\c3c(C)cc(C)cc3C)N(CCc3nn[nH]n3)C(=O)N1CC2
InChIInChI=1S/C27H33N7O3/c1-6-37-23-13-19-7-9-33-21(20(19)14-22(23)36-5)15-25(28-26-17(3)11-16(2)12-18(26)4)34(27(33)35)10-8-24-29-31-32-30-24/h11-14,21H,6-10,15H2,1-5H3,(H,29,30,31,32)/b28-25+
InChIKeyNJKDGOFSERLBPE-AZPGRJICSA-N
MW503.61 g/mol
LogP4.23
Rot. Bonds7

About 9-ethoxy-10-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one

9-ethoxy-10-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 171990768) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 9-ethoxy-10-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9-ethoxy-10-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID171990768
Molecular FormulaC27H33N7O3
Molecular Weight503.61 g/mol
Exact Mass503.26
IUPAC Name9-ethoxy-10-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one
SMILESCCOc1cc2c(cc1OC)C1C/C(=N\c3c(C)cc(C)cc3C)N(CCc3nn[nH]n3)C(=O)N1CC2
InChIInChI=1S/C27H33N7O3/c1-6-37-23-13-19-7-9-33-21(20(19)14-22(23)36-5)15-25(28-26-17(3)11-16(2)12-18(26)4)34(27(33)35)10-8-24-29-31-32-30-24/h11-14,21H,6-10,15H2,1-5H3,(H,29,30,31,32)/b28-25+
InChIKeyNJKDGOFSERLBPE-AZPGRJICSA-N
XLogP4.23
TPSA108.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 54.23
H-Bond Donors ≤ 51
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 9-ethoxy-10-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 9-ethoxy-10-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one (CID 171990768) is 9-ethoxy-10-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 9-ethoxy-10-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 9-ethoxy-10-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one is CCOc1cc2c(cc1OC)C1C/C(=N\c3c(C)cc(C)cc3C)N(CCc3nn[nH]n3)C(=O)N1CC2.
What is the InChIKey of 9-ethoxy-10-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is NJKDGOFSERLBPE-AZPGRJICSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-6-37-23-13-19-7-9-33-21(20(19)14-22(23)36-5)15-25(28-26-17(3)11-16(2)12-18(26)4)34(27(33)35)10-8-24-29-31-32-30-24/h11-14,21H,6-10,15H2,1-5H3,(H,29,30,31,32)/b28-25+.
What are the key properties of 9-ethoxy-10-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one?
9-ethoxy-10-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 503.61 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethoxy-10-methoxy-3-[2-(2H-tetrazol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 171990768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).