5-chloro-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2,3-dihydro-1H-triazole-4-carboxamide

C29H34ClN7O4 — CID 146299578

IUPAC5-chloro-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2,3-dihydro-1H-triazole-4-carboxamide
SMILESCCOc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNC(=O)C3=C(Cl)NNN3)c(=O)n1CC2
InChIInChI=1S/C29H34ClN7O4/c1-6-41-23-13-19-7-9-36-21(20(19)14-22(23)40-5)15-24(32-25-17(3)11-16(2)12-18(25)4)37(29(36)39)10-8-31-28(38)26-27(30)34-35-33-26/h11-15,33-35H,6-10H2,1-5H3,(H,31,38)/b32-24+
InChIKeyBWCMZNHAORSHJR-FEZSWGLMSA-N
MW580.09 g/mol
LogP2.57
Rot. Bonds8

About 5-chloro-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2,3-dihydro-1H-triazole-4-carboxamide

5-chloro-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2,3-dihydro-1H-triazole-4-carboxamide (PubChem CID 146299578) has the molecular formula C29H34ClN7O4 and a molecular weight of 580.09 g/mol. Its IUPAC name is 5-chloro-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2,3-dihydro-1H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2,3-dihydro-1H-triazole-4-carboxamide
PubChem CID146299578
Molecular FormulaC29H34ClN7O4
Molecular Weight580.09 g/mol
Exact Mass579.24
IUPAC Name5-chloro-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2,3-dihydro-1H-triazole-4-carboxamide
SMILESCCOc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNC(=O)C3=C(Cl)NNN3)c(=O)n1CC2
InChIInChI=1S/C29H34ClN7O4/c1-6-41-23-13-19-7-9-36-21(20(19)14-22(23)40-5)15-24(32-25-17(3)11-16(2)12-18(25)4)37(29(36)39)10-8-31-28(38)26-27(30)34-35-33-26/h11-15,33-35H,6-10H2,1-5H3,(H,31,38)/b32-24+
InChIKeyBWCMZNHAORSHJR-FEZSWGLMSA-N
XLogP2.57
TPSA122.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.09
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 5-chloro-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2,3-dihydro-1H-triazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2,3-dihydro-1H-triazole-4-carboxamide?
The IUPAC name of 5-chloro-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2,3-dihydro-1H-triazole-4-carboxamide (CID 146299578) is 5-chloro-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2,3-dihydro-1H-triazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2,3-dihydro-1H-triazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2,3-dihydro-1H-triazole-4-carboxamide is CCOc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNC(=O)C3=C(Cl)NNN3)c(=O)n1CC2.
What is the InChIKey of 5-chloro-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2,3-dihydro-1H-triazole-4-carboxamide?
The InChIKey is BWCMZNHAORSHJR-FEZSWGLMSA-N. The full InChI is InChI=1S/C29H34ClN7O4/c1-6-41-23-13-19-7-9-36-21(20(19)14-22(23)40-5)15-24(32-25-17(3)11-16(2)12-18(25)4)37(29(36)39)10-8-31-28(38)26-27(30)34-35-33-26/h11-15,33-35H,6-10H2,1-5H3,(H,31,38)/b32-24+.
What are the key properties of 5-chloro-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2,3-dihydro-1H-triazole-4-carboxamide?
5-chloro-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2,3-dihydro-1H-triazole-4-carboxamide has a molecular weight of 580.09 g/mol, XLogP of 2.57, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2,3-dihydro-1H-triazole-4-carboxamide is sourced from PubChem (CID 146299578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).