2-(dimethylamino)acetyl chloride;2-(dimethylamino)-1-[4-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]piperazin-1-yl]ethanone;methane;12-(3-piperazin-1-ylphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C59H63ClN14O2 — CID 158619087

About 2-(dimethylamino)acetyl chloride;2-(dimethylamino)-1-[4-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]piperazin-1-yl]ethanone;methane;12-(3-piperazin-1-ylphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

2-(dimethylamino)acetyl chloride;2-(dimethylamino)-1-[4-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]piperazin-1-yl]ethanone;methane;12-(3-piperazin-1-ylphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 158619087) has the molecular formula C59H63ClN14O2 and a molecular weight of 1035.70 g/mol. Its IUPAC name is 2-(dimethylamino)acetyl chloride;2-(dimethylamino)-1-[4-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]piperazin-1-yl]ethanone;methane;12-(3-piperazin-1-ylphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

• Compound Name: 2-(dimethylamino)acetyl chloride;2-(dimethylamino)-1-[4-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]piperazin-1-yl]ethanone;methane;12-(3-piperazin-1-ylphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
• PubChem CID: 158619087
• Molecular Formula: C59H63ClN14O2
• Molecular Weight: 1035.70 g/mol
• Exact Mass: 1034.49
• IUPAC Name: 2-(dimethylamino)acetyl chloride;2-(dimethylamino)-1-[4-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]piperazin-1-yl]ethanone;methane;12-(3-piperazin-1-ylphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
• SMILES: C.CN(C)CC(=O)Cl.CN(C)CC(=O)N1CCN(c2cccc(-c3cnc4[nH]c5cnc(-c6cccnc6)cc5c4c3)c2)CC1.c1cncc(-c2cc3c(cn2)[nH]c2ncc(-c4cccc(N5CCNCC5)c4)cc23)c1
• InChI: InChI=1S/C29H29N7O.C25H22N6.C4H8ClNO.CH4/c1-34(2)19-28(37)36-11-9-35(10-12-36)23-7-3-5-20(13-23)22-14-25-24-15-26(21-6-4-8-30-16-21)31-18-27(24)33-29(25)32-17-22;1-3-17(11-20(5-1)31-9-7-26-8-10-31)19-12-22-21-13-23(18-4-2-6-27-14-18)28-16-24(21)30-25(22)29-15-19;1-6(2)3-4(5)7;/h3-8,13-18H,9-12,19H2,1-2H3,(H,32,33);1-6,11-16,26H,7-10H2,(H,29,30);3H2,1-2H3;1H4
• InChIKey: HXTQBTZQDVUYJN-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 171.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.70
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)acetyl chloride;2-(dimethylamino)-1-[4-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]piperazin-1-yl]ethanone;methane;12-(3-piperazin-1-ylphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?

The IUPAC name of 2-(dimethylamino)acetyl chloride;2-(dimethylamino)-1-[4-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]piperazin-1-yl]ethanone;methane;12-(3-piperazin-1-ylphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 158619087) is 2-(dimethylamino)acetyl chloride;2-(dimethylamino)-1-[4-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]piperazin-1-yl]ethanone;methane;12-(3-piperazin-1-ylphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

What is the SMILES notation for 2-(dimethylamino)acetyl chloride;2-(dimethylamino)-1-[4-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]piperazin-1-yl]ethanone;methane;12-(3-piperazin-1-ylphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?

The canonical SMILES for 2-(dimethylamino)acetyl chloride;2-(dimethylamino)-1-[4-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]piperazin-1-yl]ethanone;methane;12-(3-piperazin-1-ylphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is C.CN(C)CC(=O)Cl.CN(C)CC(=O)N1CCN(c2cccc(-c3cnc4[nH]c5cnc(-c6cccnc6)cc5c4c3)c2)CC1.c1cncc(-c2cc3c(cn2)[nH]c2ncc(-c4cccc(N5CCNCC5)c4)cc23)c1.

What is the InChIKey of 2-(dimethylamino)acetyl chloride;2-(dimethylamino)-1-[4-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]piperazin-1-yl]ethanone;methane;12-(3-piperazin-1-ylphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?

The InChIKey is HXTQBTZQDVUYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O.C25H22N6.C4H8ClNO.CH4/c1-34(2)19-28(37)36-11-9-35(10-12-36)23-7-3-5-20(13-23)22-14-25-24-15-26(21-6-4-8-30-16-21)31-18-27(24)33-29(25)32-17-22;1-3-17(11-20(5-1)31-9-7-26-8-10-31)19-12-22-21-13-23(18-4-2-6-27-14-18)28-16-24(21)30-25(22)29-15-19;1-6(2)3-4(5)7;/h3-8,13-18H,9-12,19H2,1-2H3,(H,32,33);1-6,11-16,26H,7-10H2,(H,29,30);3H2,1-2H3;1H4.

What are the key properties of 2-(dimethylamino)acetyl chloride;2-(dimethylamino)-1-[4-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]piperazin-1-yl]ethanone;methane;12-(3-piperazin-1-ylphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?

2-(dimethylamino)acetyl chloride;2-(dimethylamino)-1-[4-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]piperazin-1-yl]ethanone;methane;12-(3-piperazin-1-ylphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 1035.70 g/mol, XLogP of 9.25, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)acetyl chloride;2-(dimethylamino)-1-[4-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]piperazin-1-yl]ethanone;methane;12-(3-piperazin-1-ylphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 158619087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).