3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2H-isoquinolin-1-one;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine;2-pyrrolidin-1-ylethanol

C87H81Cl5N18O6 — CID 158028635

About 3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2H-isoquinolin-1-one;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine;2-pyrrolidin-1-ylethanol

3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2H-isoquinolin-1-one;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine;2-pyrrolidin-1-ylethanol (PubChem CID 158028635) has the molecular formula C87H81Cl5N18O6 and a molecular weight of 1651.99 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2H-isoquinolin-1-one;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine;2-pyrrolidin-1-ylethanol.

Molecular Properties

• Compound Name: 3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2H-isoquinolin-1-one;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine;2-pyrrolidin-1-ylethanol
• PubChem CID: 158028635
• Molecular Formula: C87H81Cl5N18O6
• Molecular Weight: 1651.99 g/mol
• Exact Mass: 1648.50
• IUPAC Name: 3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2H-isoquinolin-1-one;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine;2-pyrrolidin-1-ylethanol
• SMILES: COc1ccc(Cn2c([C@H](C)N)cc3cccc(Cl)c3c2=O)cc1.COc1ccc(Cn2c([C@H](C)Nc3ncnc4cccnc34)cc3cccc(Cl)c3c2=O)cc1.C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2c(=O)[nH]1.C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2c(Cl)n1.OCCN1CCCC1
• InChI: InChI=1S/C26H22ClN5O2.C19H19ClN2O2.C18H13Cl2N5.C18H14ClN5O.C6H13NO/c1-16(31-25-24-21(29-15-30-25)7-4-12-28-24)22-13-18-5-3-6-20(27)23(18)26(33)32(22)14-17-8-10-19(34-2)11-9-17;1-12(21)17-10-14-4-3-5-16(20)18(14)19(23)22(17)11-13-6-8-15(24-2)9-7-13;1-10(24-18-16-13(22-9-23-18)6-3-7-21-16)14-8-11-4-2-5-12(19)15(11)17(20)25-14;1-10(23-17-16-13(21-9-22-17)6-3-7-20-16)14-8-11-4-2-5-12(19)15(11)18(25)24-14;8-6-5-7-3-1-2-4-7/h3-13,15-16H,14H2,1-2H3,(H,29,30,31);3-10,12H,11,21H2,1-2H3;2-10H,1H3,(H,22,23,24);2-10H,1H3,(H,24,25)(H,21,22,23);8H,1-6H2/t16-;12-;2*10-;/m0000./s1
• InChIKey: FGXGXSTWEDPWCR-OJVZSWRQSA-N
• XLogP: 17.77
• TPSA: 309.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1651.99
LogP ≤ 5	17.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2H-isoquinolin-1-one;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine;2-pyrrolidin-1-ylethanol?

The IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2H-isoquinolin-1-one;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine;2-pyrrolidin-1-ylethanol (CID 158028635) is 3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2H-isoquinolin-1-one;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine;2-pyrrolidin-1-ylethanol.

What is the SMILES notation for 3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2H-isoquinolin-1-one;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine;2-pyrrolidin-1-ylethanol?

The canonical SMILES for 3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2H-isoquinolin-1-one;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine;2-pyrrolidin-1-ylethanol is COc1ccc(Cn2c([C@H](C)N)cc3cccc(Cl)c3c2=O)cc1.COc1ccc(Cn2c([C@H](C)Nc3ncnc4cccnc34)cc3cccc(Cl)c3c2=O)cc1.C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2c(=O)[nH]1.C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2c(Cl)n1.OCCN1CCCC1.

What is the InChIKey of 3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2H-isoquinolin-1-one;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine;2-pyrrolidin-1-ylethanol?

The InChIKey is FGXGXSTWEDPWCR-OJVZSWRQSA-N. The full InChI is InChI=1S/C26H22ClN5O2.C19H19ClN2O2.C18H13Cl2N5.C18H14ClN5O.C6H13NO/c1-16(31-25-24-21(29-15-30-25)7-4-12-28-24)22-13-18-5-3-6-20(27)23(18)26(33)32(22)14-17-8-10-19(34-2)11-9-17;1-12(21)17-10-14-4-3-5-16(20)18(14)19(23)22(17)11-13-6-8-15(24-2)9-7-13;1-10(24-18-16-13(22-9-23-18)6-3-7-21-16)14-8-11-4-2-5-12(19)15(11)17(20)25-14;1-10(23-17-16-13(21-9-22-17)6-3-7-20-16)14-8-11-4-2-5-12(19)15(11)18(25)24-14;8-6-5-7-3-1-2-4-7/h3-13,15-16H,14H2,1-2H3,(H,29,30,31);3-10,12H,11,21H2,1-2H3;2-10H,1H3,(H,22,23,24);2-10H,1H3,(H,24,25)(H,21,22,23);8H,1-6H2/t16-;12-;2*10-;/m0000./s1.

What are the key properties of 3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2H-isoquinolin-1-one;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine;2-pyrrolidin-1-ylethanol?

3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2H-isoquinolin-1-one;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine;2-pyrrolidin-1-ylethanol has a molecular weight of 1651.99 g/mol, XLogP of 17.77, 18 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2H-isoquinolin-1-one;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine;2-pyrrolidin-1-ylethanol is sourced from PubChem (CID 158028635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).