(1R)-2,2-dichloro-N-[(S)-(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-1-methylcyclopropane-1-carboxamide

C25H26Cl2N2O5 — CID 26414772

IUPAC(1R)-2,2-dichloro-N-[(S)-(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-1-methylcyclopropane-1-carboxamide
SMILESCOc1ccc([C@H](NC(=O)[C@@]2(C)CC2(Cl)Cl)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C25H26Cl2N2O5/c1-24(13-25(24,26)27)23(30)29-21(15-6-7-17(31-2)18(11-15)32-3)22-16-12-20(34-5)19(33-4)10-14(16)8-9-28-22/h6-12,21H,13H2,1-5H3,(H,29,30)/t21-,24+/m0/s1
InChIKeyCNTKUAZPEXREDD-XUZZJYLKSA-N
MW505.40 g/mol
LogP5.06
Rot. Bonds8

About (1R)-2,2-dichloro-N-[(S)-(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-1-methylcyclopropane-1-carboxamide

(1R)-2,2-dichloro-N-[(S)-(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 26414772) has the molecular formula C25H26Cl2N2O5 and a molecular weight of 505.40 g/mol. Its IUPAC name is (1R)-2,2-dichloro-N-[(S)-(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R)-2,2-dichloro-N-[(S)-(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-1-methylcyclopropane-1-carboxamide
PubChem CID26414772
Molecular FormulaC25H26Cl2N2O5
Molecular Weight505.40 g/mol
Exact Mass504.12
IUPAC Name(1R)-2,2-dichloro-N-[(S)-(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-1-methylcyclopropane-1-carboxamide
SMILESCOc1ccc([C@H](NC(=O)[C@@]2(C)CC2(Cl)Cl)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C25H26Cl2N2O5/c1-24(13-25(24,26)27)23(30)29-21(15-6-7-17(31-2)18(11-15)32-3)22-16-12-20(34-5)19(33-4)10-14(16)8-9-28-22/h6-12,21H,13H2,1-5H3,(H,29,30)/t21-,24+/m0/s1
InChIKeyCNTKUAZPEXREDD-XUZZJYLKSA-N
XLogP5.06
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.40
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-2,2-dichloro-N-[(S)-(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of (1R)-2,2-dichloro-N-[(S)-(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-1-methylcyclopropane-1-carboxamide (CID 26414772) is (1R)-2,2-dichloro-N-[(S)-(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for (1R)-2,2-dichloro-N-[(S)-(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for (1R)-2,2-dichloro-N-[(S)-(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-1-methylcyclopropane-1-carboxamide is COc1ccc([C@H](NC(=O)[C@@]2(C)CC2(Cl)Cl)c2nccc3cc(OC)c(OC)cc23)cc1OC.
What is the InChIKey of (1R)-2,2-dichloro-N-[(S)-(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is CNTKUAZPEXREDD-XUZZJYLKSA-N. The full InChI is InChI=1S/C25H26Cl2N2O5/c1-24(13-25(24,26)27)23(30)29-21(15-6-7-17(31-2)18(11-15)32-3)22-16-12-20(34-5)19(33-4)10-14(16)8-9-28-22/h6-12,21H,13H2,1-5H3,(H,29,30)/t21-,24+/m0/s1.
What are the key properties of (1R)-2,2-dichloro-N-[(S)-(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-1-methylcyclopropane-1-carboxamide?
(1R)-2,2-dichloro-N-[(S)-(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 505.40 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2,2-dichloro-N-[(S)-(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 26414772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).