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

C28H34N6O3S — CID 171990771

IUPAC9-ethoxy-10-methoxy-3-[2-(1,3,4-thiadiazol-2-ylamino)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(CCNc3nncs3)C(=O)N1CC2
InChIInChI=1S/C28H34N6O3S/c1-6-37-24-13-20-7-9-33-22(21(20)14-23(24)36-5)15-25(31-26-18(3)11-17(2)12-19(26)4)34(28(33)35)10-8-29-27-32-30-16-38-27/h11-14,16,22H,6-10,15H2,1-5H3,(H,29,32)/b31-25+
InChIKeyROUWHHXAXOSZKM-QCKNELIISA-N
MW534.69 g/mol
LogP5.44
Rot. Bonds8

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

9-ethoxy-10-methoxy-3-[2-(1,3,4-thiadiazol-2-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 171990771) has the molecular formula C28H34N6O3S and a molecular weight of 534.69 g/mol. Its IUPAC name is 9-ethoxy-10-methoxy-3-[2-(1,3,4-thiadiazol-2-ylamino)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-(1,3,4-thiadiazol-2-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID171990771
Molecular FormulaC28H34N6O3S
Molecular Weight534.69 g/mol
Exact Mass534.24
IUPAC Name9-ethoxy-10-methoxy-3-[2-(1,3,4-thiadiazol-2-ylamino)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(CCNc3nncs3)C(=O)N1CC2
InChIInChI=1S/C28H34N6O3S/c1-6-37-24-13-20-7-9-33-22(21(20)14-23(24)36-5)15-25(31-26-18(3)11-17(2)12-19(26)4)34(28(33)35)10-8-29-27-32-30-16-38-27/h11-14,16,22H,6-10,15H2,1-5H3,(H,29,32)/b31-25+
InChIKeyROUWHHXAXOSZKM-QCKNELIISA-N
XLogP5.44
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.69
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(1,3,4-thiadiazol-2-ylamino)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-(1,3,4-thiadiazol-2-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one (CID 171990771) is 9-ethoxy-10-methoxy-3-[2-(1,3,4-thiadiazol-2-ylamino)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-(1,3,4-thiadiazol-2-ylamino)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-(1,3,4-thiadiazol-2-ylamino)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(CCNc3nncs3)C(=O)N1CC2.
What is the InChIKey of 9-ethoxy-10-methoxy-3-[2-(1,3,4-thiadiazol-2-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is ROUWHHXAXOSZKM-QCKNELIISA-N. The full InChI is InChI=1S/C28H34N6O3S/c1-6-37-24-13-20-7-9-33-22(21(20)14-23(24)36-5)15-25(31-26-18(3)11-17(2)12-19(26)4)34(28(33)35)10-8-29-27-32-30-16-38-27/h11-14,16,22H,6-10,15H2,1-5H3,(H,29,32)/b31-25+.
What are the key properties of 9-ethoxy-10-methoxy-3-[2-(1,3,4-thiadiazol-2-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one?
9-ethoxy-10-methoxy-3-[2-(1,3,4-thiadiazol-2-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 534.69 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethoxy-10-methoxy-3-[2-(1,3,4-thiadiazol-2-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 171990771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).