ethyl 2-[[4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)carbamoyl]piperidine-1-carbonyl]amino]acetate

C29H34ClN7O4 — CID 70965033

About ethyl 2-[[4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)carbamoyl]piperidine-1-carbonyl]amino]acetate

ethyl 2-[[4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)carbamoyl]piperidine-1-carbonyl]amino]acetate (PubChem CID 70965033) has the molecular formula C29H34ClN7O4 and a molecular weight of 580.09 g/mol. Its IUPAC name is ethyl 2-[[4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)carbamoyl]piperidine-1-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)carbamoyl]piperidine-1-carbonyl]amino]acetate
• PubChem CID: 70965033
• Molecular Formula: C29H34ClN7O4
• Molecular Weight: 580.09 g/mol
• Exact Mass: 579.24
• IUPAC Name: ethyl 2-[[4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)carbamoyl]piperidine-1-carbonyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)N1CCC(C(=O)Nc2ccc3cc2CCC2C=CC=C(C2)Nc2ncc(Cl)c(n2)N3)CC1
• InChI: InChI=1S/C29H34ClN7O4/c1-2-41-25(38)17-32-29(40)37-12-10-19(11-13-37)27(39)35-24-9-8-22-15-20(24)7-6-18-4-3-5-21(14-18)34-28-31-16-23(30)26(33-22)36-28/h3-5,8-9,15-16,18-19H,2,6-7,10-14,17H2,1H3,(H,32,40)(H,35,39)(H2,31,33,34,36)
• InChIKey: QONCCKJYKXFWJM-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 137.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.09
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)carbamoyl]piperidine-1-carbonyl]amino]acetate?

The IUPAC name of ethyl 2-[[4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)carbamoyl]piperidine-1-carbonyl]amino]acetate (CID 70965033) is ethyl 2-[[4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)carbamoyl]piperidine-1-carbonyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)carbamoyl]piperidine-1-carbonyl]amino]acetate?

The canonical SMILES for ethyl 2-[[4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)carbamoyl]piperidine-1-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCC(C(=O)Nc2ccc3cc2CCC2C=CC=C(C2)Nc2ncc(Cl)c(n2)N3)CC1.

What is the InChIKey of ethyl 2-[[4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)carbamoyl]piperidine-1-carbonyl]amino]acetate?

The InChIKey is QONCCKJYKXFWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN7O4/c1-2-41-25(38)17-32-29(40)37-12-10-19(11-13-37)27(39)35-24-9-8-22-15-20(24)7-6-18-4-3-5-21(14-18)34-28-31-16-23(30)26(33-22)36-28/h3-5,8-9,15-16,18-19H,2,6-7,10-14,17H2,1H3,(H,32,40)(H,35,39)(H2,31,33,34,36).

What are the key properties of ethyl 2-[[4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)carbamoyl]piperidine-1-carbonyl]amino]acetate?

ethyl 2-[[4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)carbamoyl]piperidine-1-carbonyl]amino]acetate has a molecular weight of 580.09 g/mol, XLogP of 4.61, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)carbamoyl]piperidine-1-carbonyl]amino]acetate is sourced from PubChem (CID 70965033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).