N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-1-methyl-4-nitropyrazole-5-carboxamide

C25H25N5O7 — CID 997361

IUPACN-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCOc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2c([N+](=O)[O-])cnn2C)cc1OC
InChIInChI=1S/C25H25N5O7/c1-29-24(19(13-27-29)30(32)33)25(31)28-17-12-23(37-5)21(35-3)10-15(17)8-18-16-11-22(36-4)20(34-2)9-14(16)6-7-26-18/h6-7,9-13H,8H2,1-5H3,(H,28,31)
InChIKeyUQRMWKYQCRDEBZ-UHFFFAOYSA-N
MW507.50 g/mol
LogP3.75
Rot. Bonds9

About N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-1-methyl-4-nitropyrazole-5-carboxamide

N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 997361) has the molecular formula C25H25N5O7 and a molecular weight of 507.50 g/mol. Its IUPAC name is N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID997361
Molecular FormulaC25H25N5O7
Molecular Weight507.50 g/mol
Exact Mass507.18
IUPAC NameN-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCOc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2c([N+](=O)[O-])cnn2C)cc1OC
InChIInChI=1S/C25H25N5O7/c1-29-24(19(13-27-29)30(32)33)25(31)28-17-12-23(37-5)21(35-3)10-15(17)8-18-16-11-22(36-4)20(34-2)9-14(16)6-7-26-18/h6-7,9-13H,8H2,1-5H3,(H,28,31)
InChIKeyUQRMWKYQCRDEBZ-UHFFFAOYSA-N
XLogP3.75
TPSA139.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-1-methyl-4-nitropyrazole-5-carboxamide (CID 997361) is N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-1-methyl-4-nitropyrazole-5-carboxamide is COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2c([N+](=O)[O-])cnn2C)cc1OC.
What is the InChIKey of N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is UQRMWKYQCRDEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O7/c1-29-24(19(13-27-29)30(32)33)25(31)28-17-12-23(37-5)21(35-3)10-15(17)8-18-16-11-22(36-4)20(34-2)9-14(16)6-7-26-18/h6-7,9-13H,8H2,1-5H3,(H,28,31).
What are the key properties of N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-1-methyl-4-nitropyrazole-5-carboxamide?
N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 507.50 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 997361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).