1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-3-yl)cyclopropane-1-carboxamide

C80H69F4N9O12 — CID 158501025

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-3-yl)cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-3-yl)cyclopropane-1-carboxamide (PubChem CID 158501025) has the molecular formula C80H69F4N9O12 and a molecular weight of 1424.47 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-3-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-3-yl)cyclopropane-1-carboxamide
• PubChem CID: 158501025
• Molecular Formula: C80H69F4N9O12
• Molecular Weight: 1424.47 g/mol
• Exact Mass: 1423.50
• IUPAC Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-3-yl)cyclopropane-1-carboxamide
• SMILES: CN(C)CCOC(=O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.COc1ccc(C2(C(=O)Nc3cc4ccccc4c(N4CCOCC4)n3)CC2)cc1.O=C(Nc1cc2ccccc2c(-c2ccc(=O)[nH]c2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
• InChI: InChI=1S/C31H27F2N3O5.C25H17F2N3O4.C24H25N3O3/c1-36(2)14-15-39-28(37)21-8-5-7-20(16-21)27-23-9-4-3-6-19(23)17-26(34-27)35-29(38)30(12-13-30)22-10-11-24-25(18-22)41-31(32,33)40-24;26-25(27)33-18-7-6-16(12-19(18)34-25)24(9-10-24)23(32)30-20-11-14-3-1-2-4-17(14)22(29-20)15-5-8-21(31)28-13-15;1-29-19-8-6-18(7-9-19)24(10-11-24)23(28)26-21-16-17-4-2-3-5-20(17)22(25-21)27-12-14-30-15-13-27/h3-11,16-18H,12-15H2,1-2H3,(H,34,35,38);1-8,11-13H,9-10H2,(H,28,31)(H,29,30,32);2-9,16H,10-15H2,1H3,(H,25,26,28)
• InChIKey: HJWWVPZUZPJLJM-UHFFFAOYSA-N
• XLogP: 13.94
• TPSA: 246.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1424.47
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-3-yl)cyclopropane-1-carboxamide?

The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-3-yl)cyclopropane-1-carboxamide (CID 158501025) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-3-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-3-yl)cyclopropane-1-carboxamide?

The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-3-yl)cyclopropane-1-carboxamide is CN(C)CCOC(=O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.COc1ccc(C2(C(=O)Nc3cc4ccccc4c(N4CCOCC4)n3)CC2)cc1.O=C(Nc1cc2ccccc2c(-c2ccc(=O)[nH]c2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.

What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-3-yl)cyclopropane-1-carboxamide?

The InChIKey is HJWWVPZUZPJLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N3O5.C25H17F2N3O4.C24H25N3O3/c1-36(2)14-15-39-28(37)21-8-5-7-20(16-21)27-23-9-4-3-6-19(23)17-26(34-27)35-29(38)30(12-13-30)22-10-11-24-25(18-22)41-31(32,33)40-24;26-25(27)33-18-7-6-16(12-19(18)34-25)24(9-10-24)23(32)30-20-11-14-3-1-2-4-17(14)22(29-20)15-5-8-21(31)28-13-15;1-29-19-8-6-18(7-9-19)24(10-11-24)23(28)26-21-16-17-4-2-3-5-20(17)22(25-21)27-12-14-30-15-13-27/h3-11,16-18H,12-15H2,1-2H3,(H,34,35,38);1-8,11-13H,9-10H2,(H,28,31)(H,29,30,32);2-9,16H,10-15H2,1H3,(H,25,26,28).

What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-3-yl)cyclopropane-1-carboxamide?

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-3-yl)cyclopropane-1-carboxamide has a molecular weight of 1424.47 g/mol, XLogP of 13.94, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-3-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 158501025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).