3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;tert-butyl N-[4-[2-(cyclopropylcarbamoyl)-3-methylphenyl]-3-oxobutan-2-yl]carbamate;N-cyclopropyl-2,6-dimethylbenzamide;2-cyclopropyl-8-methyl-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2,6-dimethylbenzoyl chloride;methane

C105H134ClN17O10 — CID 159395028

IUPAC3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;tert-butyl N-[4-[2-(cyclopropylcarbamoyl)-3-methylphenyl]-3-oxobutan-2-yl]carbamate;N-cyclopropyl-2,6-dimethylbenzamide;2-cyclopropyl-8-methyl-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2,6-dimethylbenzoyl chloride;methane
SMILESC.C.C.C.Cc1cccc(C)c1C(=O)Cl.Cc1cccc(C)c1C(=O)NC1CC1.Cc1cccc(CC(=O)C(C)NC(=O)OC(C)(C)C)c1C(=O)NC1CC1.Cc1cccc2cc([C@H](C)N)n(C3CC3)c(=O)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4c3ncn4C3CCCCO3)n(C3CC3)c(=O)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)n(C3CC3)c(=O)c12
InChIInChI=1S/C25H28N6O2.C20H20N6O.C20H28N2O4.C15H18N2O.C12H15NO.C9H9ClO.4CH4/c1-15-6-5-7-17-12-19(31(18-9-10-18)25(32)21(15)17)16(2)29-23-22-24(27-13-26-23)30(14-28-22)20-8-3-4-11-33-20;1-11-4-3-5-13-8-15(26(14-6-7-14)20(27)16(11)13)12(2)25-19-17-18(22-9-21-17)23-10-24-19;1-12-7-6-8-14(17(12)18(24)22-15-9-10-15)11-16(23)13(2)21-19(25)26-20(3,4)5;1-9-4-3-5-11-8-13(10(2)16)17(12-6-7-12)15(18)14(9)11;1-8-4-3-5-9(2)11(8)12(14)13-10-6-7-10;1-6-4-3-5-7(2)8(6)9(10)11;;;;/h5-7,12-14,16,18,20H,3-4,8-11H2,1-2H3,(H,26,27,29);3-5,8-10,12,14H,6-7H2,1-2H3,(H2,21,22,23,24,25);6-8,13,15H,9-11H2,1-5H3,(H,21,25)(H,22,24);3-5,8,10,12H,6-7,16H2,1-2H3;3-5,10H,6-7H2,1-2H3,(H,13,14);3-5H,1-2H3;4*1H4/t16-,20?;12-;;10-;;;;;;/m00.0....../s1
InChIKeyLMPHAYQKHMHMSE-ZLNSULOWSA-N
MW1829.79 g/mol
LogP21.14
Rot. Bonds20

About 3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;tert-butyl N-[4-[2-(cyclopropylcarbamoyl)-3-methylphenyl]-3-oxobutan-2-yl]carbamate;N-cyclopropyl-2,6-dimethylbenzamide;2-cyclopropyl-8-methyl-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2,6-dimethylbenzoyl chloride;methane

3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;tert-butyl N-[4-[2-(cyclopropylcarbamoyl)-3-methylphenyl]-3-oxobutan-2-yl]carbamate;N-cyclopropyl-2,6-dimethylbenzamide;2-cyclopropyl-8-methyl-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2,6-dimethylbenzoyl chloride;methane (PubChem CID 159395028) has the molecular formula C105H134ClN17O10 and a molecular weight of 1829.79 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;tert-butyl N-[4-[2-(cyclopropylcarbamoyl)-3-methylphenyl]-3-oxobutan-2-yl]carbamate;N-cyclopropyl-2,6-dimethylbenzamide;2-cyclopropyl-8-methyl-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2,6-dimethylbenzoyl chloride;methane.

Molecular Properties

Compound Name3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;tert-butyl N-[4-[2-(cyclopropylcarbamoyl)-3-methylphenyl]-3-oxobutan-2-yl]carbamate;N-cyclopropyl-2,6-dimethylbenzamide;2-cyclopropyl-8-methyl-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2,6-dimethylbenzoyl chloride;methane
PubChem CID159395028
Molecular FormulaC105H134ClN17O10
Molecular Weight1829.79 g/mol
Exact Mass1828.02
IUPAC Name3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;tert-butyl N-[4-[2-(cyclopropylcarbamoyl)-3-methylphenyl]-3-oxobutan-2-yl]carbamate;N-cyclopropyl-2,6-dimethylbenzamide;2-cyclopropyl-8-methyl-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2,6-dimethylbenzoyl chloride;methane
SMILESC.C.C.C.Cc1cccc(C)c1C(=O)Cl.Cc1cccc(C)c1C(=O)NC1CC1.Cc1cccc(CC(=O)C(C)NC(=O)OC(C)(C)C)c1C(=O)NC1CC1.Cc1cccc2cc([C@H](C)N)n(C3CC3)c(=O)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4c3ncn4C3CCCCO3)n(C3CC3)c(=O)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)n(C3CC3)c(=O)c12
InChIInChI=1S/C25H28N6O2.C20H20N6O.C20H28N2O4.C15H18N2O.C12H15NO.C9H9ClO.4CH4/c1-15-6-5-7-17-12-19(31(18-9-10-18)25(32)21(15)17)16(2)29-23-22-24(27-13-26-23)30(14-28-22)20-8-3-4-11-33-20;1-11-4-3-5-13-8-15(26(14-6-7-14)20(27)16(11)13)12(2)25-19-17-18(22-9-21-17)23-10-24-19;1-12-7-6-8-14(17(12)18(24)22-15-9-10-15)11-16(23)13(2)21-19(25)26-20(3,4)5;1-9-4-3-5-11-8-13(10(2)16)17(12-6-7-12)15(18)14(9)11;1-8-4-3-5-9(2)11(8)12(14)13-10-6-7-10;1-6-4-3-5-7(2)8(6)9(10)11;;;;/h5-7,12-14,16,18,20H,3-4,8-11H2,1-2H3,(H,26,27,29);3-5,8-10,12,14H,6-7H2,1-2H3,(H2,21,22,23,24,25);6-8,13,15H,9-11H2,1-5H3,(H,21,25)(H,22,24);3-5,8,10,12H,6-7,16H2,1-2H3;3-5,10H,6-7H2,1-2H3,(H,13,14);3-5H,1-2H3;4*1H4/t16-,20?;12-;;10-;;;;;;/m00.0....../s1
InChIKeyLMPHAYQKHMHMSE-ZLNSULOWSA-N
XLogP21.14
TPSA354.04 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001829.79
LogP ≤ 521.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;tert-butyl N-[4-[2-(cyclopropylcarbamoyl)-3-methylphenyl]-3-oxobutan-2-yl]carbamate;N-cyclopropyl-2,6-dimethylbenzamide;2-cyclopropyl-8-methyl-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2,6-dimethylbenzoyl chloride;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;tert-butyl N-[4-[2-(cyclopropylcarbamoyl)-3-methylphenyl]-3-oxobutan-2-yl]carbamate;N-cyclopropyl-2,6-dimethylbenzamide;2-cyclopropyl-8-methyl-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2,6-dimethylbenzoyl chloride;methane?
The IUPAC name of 3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;tert-butyl N-[4-[2-(cyclopropylcarbamoyl)-3-methylphenyl]-3-oxobutan-2-yl]carbamate;N-cyclopropyl-2,6-dimethylbenzamide;2-cyclopropyl-8-methyl-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2,6-dimethylbenzoyl chloride;methane (CID 159395028) is 3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;tert-butyl N-[4-[2-(cyclopropylcarbamoyl)-3-methylphenyl]-3-oxobutan-2-yl]carbamate;N-cyclopropyl-2,6-dimethylbenzamide;2-cyclopropyl-8-methyl-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2,6-dimethylbenzoyl chloride;methane.
What is the SMILES notation for 3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;tert-butyl N-[4-[2-(cyclopropylcarbamoyl)-3-methylphenyl]-3-oxobutan-2-yl]carbamate;N-cyclopropyl-2,6-dimethylbenzamide;2-cyclopropyl-8-methyl-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2,6-dimethylbenzoyl chloride;methane?
The canonical SMILES for 3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;tert-butyl N-[4-[2-(cyclopropylcarbamoyl)-3-methylphenyl]-3-oxobutan-2-yl]carbamate;N-cyclopropyl-2,6-dimethylbenzamide;2-cyclopropyl-8-methyl-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2,6-dimethylbenzoyl chloride;methane is C.C.C.C.Cc1cccc(C)c1C(=O)Cl.Cc1cccc(C)c1C(=O)NC1CC1.Cc1cccc(CC(=O)C(C)NC(=O)OC(C)(C)C)c1C(=O)NC1CC1.Cc1cccc2cc([C@H](C)N)n(C3CC3)c(=O)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4c3ncn4C3CCCCO3)n(C3CC3)c(=O)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)n(C3CC3)c(=O)c12.
What is the InChIKey of 3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;tert-butyl N-[4-[2-(cyclopropylcarbamoyl)-3-methylphenyl]-3-oxobutan-2-yl]carbamate;N-cyclopropyl-2,6-dimethylbenzamide;2-cyclopropyl-8-methyl-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2,6-dimethylbenzoyl chloride;methane?
The InChIKey is LMPHAYQKHMHMSE-ZLNSULOWSA-N. The full InChI is InChI=1S/C25H28N6O2.C20H20N6O.C20H28N2O4.C15H18N2O.C12H15NO.C9H9ClO.4CH4/c1-15-6-5-7-17-12-19(31(18-9-10-18)25(32)21(15)17)16(2)29-23-22-24(27-13-26-23)30(14-28-22)20-8-3-4-11-33-20;1-11-4-3-5-13-8-15(26(14-6-7-14)20(27)16(11)13)12(2)25-19-17-18(22-9-21-17)23-10-24-19;1-12-7-6-8-14(17(12)18(24)22-15-9-10-15)11-16(23)13(2)21-19(25)26-20(3,4)5;1-9-4-3-5-11-8-13(10(2)16)17(12-6-7-12)15(18)14(9)11;1-8-4-3-5-9(2)11(8)12(14)13-10-6-7-10;1-6-4-3-5-7(2)8(6)9(10)11;;;;/h5-7,12-14,16,18,20H,3-4,8-11H2,1-2H3,(H,26,27,29);3-5,8-10,12,14H,6-7H2,1-2H3,(H2,21,22,23,24,25);6-8,13,15H,9-11H2,1-5H3,(H,21,25)(H,22,24);3-5,8,10,12H,6-7,16H2,1-2H3;3-5,10H,6-7H2,1-2H3,(H,13,14);3-5H,1-2H3;4*1H4/t16-,20?;12-;;10-;;;;;;/m00.0....../s1.
What are the key properties of 3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;tert-butyl N-[4-[2-(cyclopropylcarbamoyl)-3-methylphenyl]-3-oxobutan-2-yl]carbamate;N-cyclopropyl-2,6-dimethylbenzamide;2-cyclopropyl-8-methyl-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2,6-dimethylbenzoyl chloride;methane?
3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;tert-butyl N-[4-[2-(cyclopropylcarbamoyl)-3-methylphenyl]-3-oxobutan-2-yl]carbamate;N-cyclopropyl-2,6-dimethylbenzamide;2-cyclopropyl-8-methyl-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2,6-dimethylbenzoyl chloride;methane has a molecular weight of 1829.79 g/mol, XLogP of 21.14, 20 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;tert-butyl N-[4-[2-(cyclopropylcarbamoyl)-3-methylphenyl]-3-oxobutan-2-yl]carbamate;N-cyclopropyl-2,6-dimethylbenzamide;2-cyclopropyl-8-methyl-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2,6-dimethylbenzoyl chloride;methane is sourced from PubChem (CID 159395028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).