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

C31H36N6O5 — CID 146299579

IUPACN-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4-methoxy-1H-pyrazole-5-carboxamide
SMILESCCOc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNC(=O)c3[nH]ncc3OC)c(=O)n1CC2
InChIInChI=1S/C31H36N6O5/c1-7-42-25-14-21-8-10-36-23(22(21)15-24(25)40-5)16-27(34-28-19(3)12-18(2)13-20(28)4)37(31(36)39)11-9-32-30(38)29-26(41-6)17-33-35-29/h12-17H,7-11H2,1-6H3,(H,32,38)(H,33,35)/b34-27+
InChIKeyFOPPEFRUFTVQPW-DNGXXSEMSA-N
MW572.67 g/mol
LogP3.60
Rot. Bonds9

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

N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4-methoxy-1H-pyrazole-5-carboxamide (PubChem CID 146299579) has the molecular formula C31H36N6O5 and a molecular weight of 572.67 g/mol. Its IUPAC name is N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4-methoxy-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4-methoxy-1H-pyrazole-5-carboxamide
PubChem CID146299579
Molecular FormulaC31H36N6O5
Molecular Weight572.67 g/mol
Exact Mass572.27
IUPAC NameN-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4-methoxy-1H-pyrazole-5-carboxamide
SMILESCCOc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNC(=O)c3[nH]ncc3OC)c(=O)n1CC2
InChIInChI=1S/C31H36N6O5/c1-7-42-25-14-21-8-10-36-23(22(21)15-24(25)40-5)16-27(34-28-19(3)12-18(2)13-20(28)4)37(31(36)39)11-9-32-30(38)29-26(41-6)17-33-35-29/h12-17H,7-11H2,1-6H3,(H,32,38)(H,33,35)/b34-27+
InChIKeyFOPPEFRUFTVQPW-DNGXXSEMSA-N
XLogP3.60
TPSA124.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.67
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4-methoxy-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4-methoxy-1H-pyrazole-5-carboxamide (CID 146299579) is N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4-methoxy-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4-methoxy-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4-methoxy-1H-pyrazole-5-carboxamide is CCOc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNC(=O)c3[nH]ncc3OC)c(=O)n1CC2.
What is the InChIKey of N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4-methoxy-1H-pyrazole-5-carboxamide?
The InChIKey is FOPPEFRUFTVQPW-DNGXXSEMSA-N. The full InChI is InChI=1S/C31H36N6O5/c1-7-42-25-14-21-8-10-36-23(22(21)15-24(25)40-5)16-27(34-28-19(3)12-18(2)13-20(28)4)37(31(36)39)11-9-32-30(38)29-26(41-6)17-33-35-29/h12-17H,7-11H2,1-6H3,(H,32,38)(H,33,35)/b34-27+.
What are the key properties of N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4-methoxy-1H-pyrazole-5-carboxamide?
N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4-methoxy-1H-pyrazole-5-carboxamide has a molecular weight of 572.67 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4-methoxy-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 146299579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).