3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;(1S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

C124H120F4N24O6 — CID 159186239

About 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;(1S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;(1S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 159186239) has the molecular formula C124H120F4N24O6 and a molecular weight of 2118.48 g/mol. Its IUPAC name is 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;(1S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;(1S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
• PubChem CID: 159186239
• Molecular Formula: C124H120F4N24O6
• Molecular Weight: 2118.48 g/mol
• Exact Mass: 2116.98
• IUPAC Name: 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;(1S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
• SMILES: C=C1C=CC=C(c2cc(N)c3cnc(NC(=O)[C@@H]4CC4F)cc3c2)N1C.CC(C)c1[nH]ccc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.CC(C)c1[nH]ccc1-c1cc(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.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)CCN)cc2c1.N#C[C@@H]1C[C@H]1C(=O)Nc1cc2cc(-c3cccc4ccccc34)cc(N)c2cn1
• InChI: InChI=1S/C24H18N4O.C21H21FN4O.2C20H21FN4O.C20H19FN4O.C19H20N4O/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;1-2-13-14(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;2*1-10(2)19-13(3-4-23-19)11-5-12-7-18(24-9-15(12)17(22)6-11)25-20(26)14-8-16(14)21;1-11-4-3-5-18(25(11)2)13-6-12-8-19(23-10-15(12)17(22)7-13)24-20(26)14-9-16(14)21;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/h1-8,10-11,13,17,20H,9,26H2,(H,27,28,29);3-8,10,15,17H,2,9,23-24H2,1H3,(H,25,26,27);2*3-7,9-10,14,16,23H,8,22H2,1-2H3,(H,24,25,26);3-8,10,14,16H,1,9,22H2,2H3,(H,23,24,26);2-5,8-11H,6-7,20-21H2,1H3,(H,22,23,24)/t17-,20+;15-,17+;14-,16+;14-,16-;14-,16?;/m01111./s1
• InChIKey: KNNHGRMTQQKBSQ-PETKLRBKSA-N
• XLogP: 23.67
• TPSA: 518.71 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2118.48
LogP ≤ 5	23.67
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

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;(1S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?

The IUPAC name of 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;(1S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (CID 159186239) is 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;(1S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

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

The canonical SMILES for 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;(1S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is C=C1C=CC=C(c2cc(N)c3cnc(NC(=O)[C@@H]4CC4F)cc3c2)N1C.CC(C)c1[nH]ccc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.CC(C)c1[nH]ccc1-c1cc(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.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)CCN)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;(1S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?

The InChIKey is KNNHGRMTQQKBSQ-PETKLRBKSA-N. The full InChI is InChI=1S/C24H18N4O.C21H21FN4O.2C20H21FN4O.C20H19FN4O.C19H20N4O/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;1-2-13-14(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;2*1-10(2)19-13(3-4-23-19)11-5-12-7-18(24-9-15(12)17(22)6-11)25-20(26)14-8-16(14)21;1-11-4-3-5-18(25(11)2)13-6-12-8-19(23-10-15(12)17(22)7-13)24-20(26)14-9-16(14)21;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/h1-8,10-11,13,17,20H,9,26H2,(H,27,28,29);3-8,10,15,17H,2,9,23-24H2,1H3,(H,25,26,27);2*3-7,9-10,14,16,23H,8,22H2,1-2H3,(H,24,25,26);3-8,10,14,16H,1,9,22H2,2H3,(H,23,24,26);2-5,8-11H,6-7,20-21H2,1H3,(H,22,23,24)/t17-,20+;15-,17+;14-,16+;14-,16-;14-,16?;/m01111./s1.

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

3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;(1S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 2118.48 g/mol, XLogP of 23.67, 22 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;(1S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 159186239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).