N-[2-(dimethylamino)ethyl]-2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxamide;N',N'-dimethylethane-1,2-diamine;ethyl 2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxylate

C48H48N10O3 — CID 157126030

About N-[2-(dimethylamino)ethyl]-2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxamide;N',N'-dimethylethane-1,2-diamine;ethyl 2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxylate

N-[2-(dimethylamino)ethyl]-2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxamide;N',N'-dimethylethane-1,2-diamine;ethyl 2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxylate (PubChem CID 157126030) has the molecular formula C48H48N10O3 and a molecular weight of 812.98 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxamide;N',N'-dimethylethane-1,2-diamine;ethyl 2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxylate.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxamide;N',N'-dimethylethane-1,2-diamine;ethyl 2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxylate
• PubChem CID: 157126030
• Molecular Formula: C48H48N10O3
• Molecular Weight: 812.98 g/mol
• Exact Mass: 812.39
• IUPAC Name: N-[2-(dimethylamino)ethyl]-2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxamide;N',N'-dimethylethane-1,2-diamine;ethyl 2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxylate
• SMILES: CCOC(=O)c1cc2cc3ccccc3nc2n2c1nc1ccccc12.CN(C)CCN.CN(C)CCNC(=O)c1cc2cc3ccccc3nc2n2c1nc1ccccc12
• InChI: InChI=1S/C23H21N5O.C21H15N3O2.C4H12N2/c1-27(2)12-11-24-23(29)17-14-16-13-15-7-3-4-8-18(15)25-21(16)28-20-10-6-5-9-19(20)26-22(17)28;1-2-26-21(25)15-12-14-11-13-7-3-4-8-16(13)22-19(14)24-18-10-6-5-9-17(18)23-20(15)24;1-6(2)4-3-5/h3-10,13-14H,11-12H2,1-2H3,(H,24,29);3-12H,2H2,1H3;3-5H2,1-2H3
• InChIKey: AINANYWXBMCHME-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 148.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.98
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxamide;N',N'-dimethylethane-1,2-diamine;ethyl 2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxylate?

The IUPAC name of N-[2-(dimethylamino)ethyl]-2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxamide;N',N'-dimethylethane-1,2-diamine;ethyl 2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxylate (CID 157126030) is N-[2-(dimethylamino)ethyl]-2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxamide;N',N'-dimethylethane-1,2-diamine;ethyl 2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxylate.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxamide;N',N'-dimethylethane-1,2-diamine;ethyl 2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxylate?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxamide;N',N'-dimethylethane-1,2-diamine;ethyl 2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxylate is CCOC(=O)c1cc2cc3ccccc3nc2n2c1nc1ccccc12.CN(C)CCN.CN(C)CCNC(=O)c1cc2cc3ccccc3nc2n2c1nc1ccccc12.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxamide;N',N'-dimethylethane-1,2-diamine;ethyl 2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxylate?

The InChIKey is AINANYWXBMCHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O.C21H15N3O2.C4H12N2/c1-27(2)12-11-24-23(29)17-14-16-13-15-7-3-4-8-18(15)25-21(16)28-20-10-6-5-9-19(20)26-22(17)28;1-2-26-21(25)15-12-14-11-13-7-3-4-8-16(13)22-19(14)24-18-10-6-5-9-17(18)23-20(15)24;1-6(2)4-3-5/h3-10,13-14H,11-12H2,1-2H3,(H,24,29);3-12H,2H2,1H3;3-5H2,1-2H3.

What are the key properties of N-[2-(dimethylamino)ethyl]-2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxamide;N',N'-dimethylethane-1,2-diamine;ethyl 2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxylate?

N-[2-(dimethylamino)ethyl]-2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxamide;N',N'-dimethylethane-1,2-diamine;ethyl 2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxylate has a molecular weight of 812.98 g/mol, XLogP of 7.35, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxamide;N',N'-dimethylethane-1,2-diamine;ethyl 2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxylate is sourced from PubChem (CID 157126030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).