5-chloro-N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

C82H78Cl4N20O4 — CID 160906529

About 5-chloro-N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

5-chloro-N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 160906529) has the molecular formula C82H78Cl4N20O4 and a molecular weight of 1549.47 g/mol. Its IUPAC name is 5-chloro-N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

• Compound Name: 5-chloro-N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
• PubChem CID: 160906529
• Molecular Formula: C82H78Cl4N20O4
• Molecular Weight: 1549.47 g/mol
• Exact Mass: 1546.53
• IUPAC Name: 5-chloro-N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
• SMILES: CN(C)CCNC(=O)c1cc2cc3cc(Cl)ccc3nc2n2ccnc12.CN1CCCN(C(=O)c2cc3cc4cc(Cl)ccc4nc3n3ccnc23)CC1.C[C@@H]1CN(C(=O)c2cc3cc4cc(Cl)ccc4nc3n3ccnc23)C[C@H](C)N1.O=C(NCCN1CCCC1)c1cc2cc3cc(Cl)ccc3nc2n2ccnc12
• InChI: InChI=1S/3C21H20ClN5O.C19H18ClN5O/c1-12-10-26(11-13(2)24-12)21(28)17-9-15-7-14-8-16(22)3-4-18(14)25-19(15)27-6-5-23-20(17)27;1-25-6-2-7-26(10-9-25)21(28)17-13-15-11-14-12-16(22)3-4-18(14)24-19(15)27-8-5-23-20(17)27;22-16-3-4-18-14(12-16)11-15-13-17(20-23-6-10-27(20)19(15)25-18)21(28)24-5-9-26-7-1-2-8-26;1-24(2)7-5-22-19(26)15-11-13-9-12-10-14(20)3-4-16(12)23-17(13)25-8-6-21-18(15)25/h3-9,12-13,24H,10-11H2,1-2H3;3-5,8,11-13H,2,6-7,9-10H2,1H3;3-4,6,10-13H,1-2,5,7-9H2,(H,24,28);3-4,6,8-11H,5,7H2,1-2H3,(H,22,26)/t12-,13+
• InChIKey: SQFGCFHJZLBEDU-FBXAGFFGSA-N
• XLogP: 13.47
• TPSA: 241.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1549.47
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?

The IUPAC name of 5-chloro-N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 160906529) is 5-chloro-N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.

What is the SMILES notation for 5-chloro-N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?

The canonical SMILES for 5-chloro-N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is CN(C)CCNC(=O)c1cc2cc3cc(Cl)ccc3nc2n2ccnc12.CN1CCCN(C(=O)c2cc3cc4cc(Cl)ccc4nc3n3ccnc23)CC1.C[C@@H]1CN(C(=O)c2cc3cc4cc(Cl)ccc4nc3n3ccnc23)C[C@H](C)N1.O=C(NCCN1CCCC1)c1cc2cc3cc(Cl)ccc3nc2n2ccnc12.

What is the InChIKey of 5-chloro-N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?

The InChIKey is SQFGCFHJZLBEDU-FBXAGFFGSA-N. The full InChI is InChI=1S/3C21H20ClN5O.C19H18ClN5O/c1-12-10-26(11-13(2)24-12)21(28)17-9-15-7-14-8-16(22)3-4-18(14)25-19(15)27-6-5-23-20(17)27;1-25-6-2-7-26(10-9-25)21(28)17-13-15-11-14-12-16(22)3-4-18(14)24-19(15)27-8-5-23-20(17)27;22-16-3-4-18-14(12-16)11-15-13-17(20-23-6-10-27(20)19(15)25-18)21(28)24-5-9-26-7-1-2-8-26;1-24(2)7-5-22-19(26)15-11-13-9-12-10-14(20)3-4-16(12)23-17(13)25-8-6-21-18(15)25/h3-9,12-13,24H,10-11H2,1-2H3;3-5,8,11-13H,2,6-7,9-10H2,1H3;3-4,6,10-13H,1-2,5,7-9H2,(H,24,28);3-4,6,8-11H,5,7H2,1-2H3,(H,22,26)/t12-,13+;;;.

What are the key properties of 5-chloro-N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?

5-chloro-N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 1549.47 g/mol, XLogP of 13.47, 10 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone;(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 160906529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).