3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4,6-diethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide

C125H119F3N24O7 — CID 158867184

About 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4,6-diethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide

3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4,6-diethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide (PubChem CID 158867184) has the molecular formula C125H119F3N24O7 and a molecular weight of 2126.48 g/mol. Its IUPAC name is 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4,6-diethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4,6-diethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide
• PubChem CID: 158867184
• Molecular Formula: C125H119F3N24O7
• Molecular Weight: 2126.48 g/mol
• Exact Mass: 2124.96
• IUPAC Name: 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4,6-diethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide
• SMILES: CC1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.CCc1c(N)cccc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.CCc1cc(CC)c(-c2cc(N)c3cnc(NC(=O)[C@@H]4C[C@@H]4F)cc3c2)cn1.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)CCN)cc2c1.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.N#C[C@@H]1C[C@H]1C(=O)Nc1cc2cc(-c3cccc4ccccc34)cc(N)c2cn1
• InChI: InChI=1S/C24H18N4O.C22H23FN4O.C21H21FN4O.C21H18N4O.C19H20N4O.C18H19FN4O2/c25-12-17-9-20(17)24(29)28-23-11-16-8-15(10-22(26)21(16)13-27-23)19-7-3-5-14-4-1-2-6-18(14)19;1-3-12-6-15(4-2)25-10-17(12)13-5-14-8-21(26-11-18(14)20(24)7-13)27-22(28)16-9-19(16)23;1-2-13-14(4-3-5-18(13)23)11-6-12-8-20(25-10-16(12)19(24)7-11)26-21(27)15-9-17(15)22;1-12-4-2-3-5-16(12)13-6-14-9-20(24-11-18(14)19(23)8-13)25-21(26)17-7-15(17)10-22;1-12-4-2-3-5-15(12)13-8-14-10-18(23-19(24)6-7-20)22-11-16(14)17(21)9-13;1-9-2-3-17(24)23(9)11-4-10-5-16(21-8-13(10)15(20)6-11)22-18(25)12-7-14(12)19/h1-8,10-11,13,17,20H,9,26H2,(H,27,28,29);5-8,10-11,16,19H,3-4,9,24H2,1-2H3,(H,26,27,28);3-8,10,15,17H,2,9,23-24H2,1H3,(H,25,26,27);2-6,8-9,11,15,17H,7,23H2,1H3,(H,24,25,26);2-5,8-11H,6-7,20-21H2,1H3,(H,22,23,24);4-6,8-9,12,14H,2-3,7,20H2,1H3,(H,21,22,25)/t17-,20+;16-,19+;2*15-,17+;;9?,12-,14+/m0111.1/s1
• InChIKey: JBJPYUKJIGFNBO-UXYLMXFESA-N
• XLogP: 22.56
• TPSA: 540.88 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2126.48
LogP ≤ 5	22.56
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4,6-diethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide?

The IUPAC name of 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4,6-diethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide (CID 158867184) is 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4,6-diethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide.

What is the SMILES notation for 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4,6-diethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide?

The canonical SMILES for 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4,6-diethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide is CC1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.CCc1c(N)cccc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.CCc1cc(CC)c(-c2cc(N)c3cnc(NC(=O)[C@@H]4C[C@@H]4F)cc3c2)cn1.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)CCN)cc2c1.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.N#C[C@@H]1C[C@H]1C(=O)Nc1cc2cc(-c3cccc4ccccc34)cc(N)c2cn1.

What is the InChIKey of 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4,6-diethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide?

The InChIKey is JBJPYUKJIGFNBO-UXYLMXFESA-N. The full InChI is InChI=1S/C24H18N4O.C22H23FN4O.C21H21FN4O.C21H18N4O.C19H20N4O.C18H19FN4O2/c25-12-17-9-20(17)24(29)28-23-11-16-8-15(10-22(26)21(16)13-27-23)19-7-3-5-14-4-1-2-6-18(14)19;1-3-12-6-15(4-2)25-10-17(12)13-5-14-8-21(26-11-18(14)20(24)7-13)27-22(28)16-9-19(16)23;1-2-13-14(4-3-5-18(13)23)11-6-12-8-20(25-10-16(12)19(24)7-11)26-21(27)15-9-17(15)22;1-12-4-2-3-5-16(12)13-6-14-9-20(24-11-18(14)19(23)8-13)25-21(26)17-7-15(17)10-22;1-12-4-2-3-5-15(12)13-8-14-10-18(23-19(24)6-7-20)22-11-16(14)17(21)9-13;1-9-2-3-17(24)23(9)11-4-10-5-16(21-8-13(10)15(20)6-11)22-18(25)12-7-14(12)19/h1-8,10-11,13,17,20H,9,26H2,(H,27,28,29);5-8,10-11,16,19H,3-4,9,24H2,1-2H3,(H,26,27,28);3-8,10,15,17H,2,9,23-24H2,1H3,(H,25,26,27);2-6,8-9,11,15,17H,7,23H2,1H3,(H,24,25,26);2-5,8-11H,6-7,20-21H2,1H3,(H,22,23,24);4-6,8-9,12,14H,2-3,7,20H2,1H3,(H,21,22,25)/t17-,20+;16-,19+;2*15-,17+;;9?,12-,14+/m0111.1/s1.

What are the key properties of 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4,6-diethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide?

3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4,6-diethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide has a molecular weight of 2126.48 g/mol, XLogP of 22.56, 22 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4,6-diethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 158867184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).