2-(dimethylamino)acetyl chloride;2-(dimethylamino)-1-[4-[4-(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-(4-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

C60H67ClN14O2 — CID 160669271

About 2-(dimethylamino)acetyl chloride;2-(dimethylamino)-1-[4-[4-(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-(4-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-[4-(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-(4-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 160669271) has the molecular formula C60H67ClN14O2 and a molecular weight of 1051.74 g/mol. Its IUPAC name is 2-(dimethylamino)acetyl chloride;2-(dimethylamino)-1-[4-[4-(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-(4-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-[4-(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-(4-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: 160669271
• Molecular Formula: C60H67ClN14O2
• Molecular Weight: 1051.74 g/mol
• Exact Mass: 1050.53
• IUPAC Name: 2-(dimethylamino)acetyl chloride;2-(dimethylamino)-1-[4-[4-(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-(4-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.C.CN(C)CC(=O)Cl.CN(C)CC(=O)N1CCN(c2ccc(-c3cnc4[nH]c5cnc(-c6cccnc6)cc5c4c3)cc2)CC1.c1cncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(N5CCNCC5)cc4)cc23)c1
• InChI: InChI=1S/C29H29N7O.C25H22N6.C4H8ClNO.2CH4/c1-34(2)19-28(37)36-12-10-35(11-13-36)23-7-5-20(6-8-23)22-14-25-24-15-26(21-4-3-9-30-16-21)31-18-27(24)33-29(25)32-17-22;1-2-18(14-27-7-1)23-13-21-22-12-19(15-29-25(22)30-24(21)16-28-23)17-3-5-20(6-4-17)31-10-8-26-9-11-31;1-6(2)3-4(5)7;;/h3-9,14-18H,10-13,19H2,1-2H3,(H,32,33);1-7,12-16,26H,8-11H2,(H,29,30);3H2,1-2H3;2*1H4
• InChIKey: RMSDZNQPHVDFKJ-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 171.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.74
LogP ≤ 5	9.89
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-[4-(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-(4-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-[4-(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-(4-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 160669271) is 2-(dimethylamino)acetyl chloride;2-(dimethylamino)-1-[4-[4-(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-(4-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-[4-(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-(4-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-[4-(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-(4-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.C.CN(C)CC(=O)Cl.CN(C)CC(=O)N1CCN(c2ccc(-c3cnc4[nH]c5cnc(-c6cccnc6)cc5c4c3)cc2)CC1.c1cncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(N5CCNCC5)cc4)cc23)c1.

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

What are the key properties of 2-(dimethylamino)acetyl chloride;2-(dimethylamino)-1-[4-[4-(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-(4-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-[4-(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-(4-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 1051.74 g/mol, XLogP of 9.89, 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-[4-(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-(4-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 160669271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).