1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(4-methylpiperazine-1-carbonyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-piperidin-1-ylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen

C57H59F2N7O6 — CID 157063869

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(4-methylpiperazine-1-carbonyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-piperidin-1-ylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen
SMILESCN1CCN(C(=O)c2ccc(-c3nc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)cc4ccccc34)cc2)CC1.COc1ccc(C2(C(=O)Nc3cc4ccccc4c(N4CCCCC4)n3)CC2)cc1.[H][H].[H][H]
InChIInChI=1S/C32H28F2N4O4.C25H27N3O2.2H2/c1-37-14-16-38(17-15-37)29(39)21-8-6-20(7-9-21)28-24-5-3-2-4-22(24)18-27(35-28)36-30(40)31(12-13-31)23-10-11-25-26(19-23)42-32(33,34)41-25;1-30-20-11-9-19(10-12-20)25(13-14-25)24(29)27-22-17-18-7-3-4-8-21(18)23(26-22)28-15-5-2-6-16-28;;/h2-11,18-19H,12-17H2,1H3,(H,35,36,40);3-4,7-12,17H,2,5-6,13-16H2,1H3,(H,26,27,29);2*1H
InChIKeyABQIMMNIWOBGHM-UHFFFAOYSA-N
MW976.14 g/mol
LogP10.68
Rot. Bonds10

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(4-methylpiperazine-1-carbonyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-piperidin-1-ylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(4-methylpiperazine-1-carbonyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-piperidin-1-ylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 157063869) has the molecular formula C57H59F2N7O6 and a molecular weight of 976.14 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(4-methylpiperazine-1-carbonyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-piperidin-1-ylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(4-methylpiperazine-1-carbonyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-piperidin-1-ylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen
PubChem CID157063869
Molecular FormulaC57H59F2N7O6
Molecular Weight976.14 g/mol
Exact Mass975.45
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(4-methylpiperazine-1-carbonyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-piperidin-1-ylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen
SMILESCN1CCN(C(=O)c2ccc(-c3nc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)cc4ccccc34)cc2)CC1.COc1ccc(C2(C(=O)Nc3cc4ccccc4c(N4CCCCC4)n3)CC2)cc1.[H][H].[H][H]
InChIInChI=1S/C32H28F2N4O4.C25H27N3O2.2H2/c1-37-14-16-38(17-15-37)29(39)21-8-6-20(7-9-21)28-24-5-3-2-4-22(24)18-27(35-28)36-30(40)31(12-13-31)23-10-11-25-26(19-23)42-32(33,34)41-25;1-30-20-11-9-19(10-12-20)25(13-14-25)24(29)27-22-17-18-7-3-4-8-21(18)23(26-22)28-15-5-2-6-16-28;;/h2-11,18-19H,12-17H2,1H3,(H,35,36,40);3-4,7-12,17H,2,5-6,13-16H2,1H3,(H,26,27,29);2*1H
InChIKeyABQIMMNIWOBGHM-UHFFFAOYSA-N
XLogP10.68
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.14
LogP ≤ 510.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(4-methylpiperazine-1-carbonyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-piperidin-1-ylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen with MolForge

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Related Compounds

N-(4-aminobutyl)-3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzamide
CID 162624796
N-(6-aminohexyl)-3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzamide
CID 162624799
N-(5-aminopentyl)-3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzamide
CID 162624818
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[4-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperazine-1-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 162624821
N-(3-aminopropyl)-3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzamide
CID 162624839
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide
CID 117094660
N-[6-(5-acetamido-6-oxo-1H-pyridin-3-yl)-5-methylpyridin-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 25118018
N-(1-(3-(aminomethyl)phenyl)isoquinolin-3-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
CID 57732997
2-[3-[3-[[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium
CID 57732999
2,2-difluorobenzo[d][1,3]dioxol-5-yl-N-(1-phenylisoquinolin-3-yl)cyclopropanecarboxamide
CID 57733001
N-(1-(3-(acetamidomethyl)phenyl)isoquinolin-3-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
CID 57733004
4-[3-[[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide
CID 57733007

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(4-methylpiperazine-1-carbonyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-piperidin-1-ylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(4-methylpiperazine-1-carbonyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-piperidin-1-ylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen (CID 157063869) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(4-methylpiperazine-1-carbonyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-piperidin-1-ylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(4-methylpiperazine-1-carbonyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-piperidin-1-ylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(4-methylpiperazine-1-carbonyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-piperidin-1-ylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen is CN1CCN(C(=O)c2ccc(-c3nc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)cc4ccccc34)cc2)CC1.COc1ccc(C2(C(=O)Nc3cc4ccccc4c(N4CCCCC4)n3)CC2)cc1.[H][H].[H][H].
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(4-methylpiperazine-1-carbonyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-piperidin-1-ylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen?
The InChIKey is ABQIMMNIWOBGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N4O4.C25H27N3O2.2H2/c1-37-14-16-38(17-15-37)29(39)21-8-6-20(7-9-21)28-24-5-3-2-4-22(24)18-27(35-28)36-30(40)31(12-13-31)23-10-11-25-26(19-23)42-32(33,34)41-25;1-30-20-11-9-19(10-12-20)25(13-14-25)24(29)27-22-17-18-7-3-4-8-21(18)23(26-22)28-15-5-2-6-16-28;;/h2-11,18-19H,12-17H2,1H3,(H,35,36,40);3-4,7-12,17H,2,5-6,13-16H2,1H3,(H,26,27,29);2*1H.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(4-methylpiperazine-1-carbonyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-piperidin-1-ylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(4-methylpiperazine-1-carbonyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-piperidin-1-ylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 976.14 g/mol, XLogP of 10.68, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(4-methylpiperazine-1-carbonyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-piperidin-1-ylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 157063869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).