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

C86H90N20O8 — CID 158641962

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

N-[2-(dimethylamino)ethyl]-5-methoxy-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;[(3R,5S)-3,5-dimethylpiperazin-1-yl]-(5-methoxy-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)methanone;5-methoxy-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-methoxy-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 158641962) has the molecular formula C86H90N20O8 and a molecular weight of 1531.80 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-5-methoxy-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;[(3R,5S)-3,5-dimethylpiperazin-1-yl]-(5-methoxy-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)methanone;5-methoxy-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-methoxy-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: N-[2-(dimethylamino)ethyl]-5-methoxy-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;[(3R,5S)-3,5-dimethylpiperazin-1-yl]-(5-methoxy-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)methanone;5-methoxy-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-methoxy-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: 158641962
• Molecular Formula: C86H90N20O8
• Molecular Weight: 1531.80 g/mol
• Exact Mass: 1530.73
• IUPAC Name: N-[2-(dimethylamino)ethyl]-5-methoxy-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;[(3R,5S)-3,5-dimethylpiperazin-1-yl]-(5-methoxy-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)methanone;5-methoxy-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-methoxy-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: COc1ccc2nc3c(cc(C(=O)N4CCCN(C)CC4)c4nccn43)cc2c1.COc1ccc2nc3c(cc(C(=O)N4C[C@@H](C)N[C@@H](C)C4)c4nccn43)cc2c1.COc1ccc2nc3c(cc(C(=O)NCCN(C)C)c4nccn43)cc2c1.COc1ccc2nc3c(cc(C(=O)NCCN4CCCC4)c4nccn43)cc2c1
• InChI: InChI=1S/3C22H23N5O2.C20H21N5O2/c1-13-11-26(12-14(2)24-13)22(28)18-10-16-8-15-9-17(29-3)4-5-19(15)25-20(16)27-7-6-23-21(18)27;1-25-7-3-8-26(11-10-25)22(28)18-14-16-12-15-13-17(29-2)4-5-19(15)24-20(16)27-9-6-23-21(18)27;1-29-17-4-5-19-15(13-17)12-16-14-18(21-23-7-11-27(21)20(16)25-19)22(28)24-6-10-26-8-2-3-9-26;1-24(2)8-6-22-20(26)16-12-14-10-13-11-15(27-3)4-5-17(13)23-18(14)25-9-7-21-19(16)25/h4-10,13-14,24H,11-12H2,1-3H3;4-6,9,12-14H,3,7-8,10-11H2,1-2H3;4-5,7,11-14H,2-3,6,8-10H2,1H3,(H,24,28);4-5,7,9-12H,6,8H2,1-3H3,(H,22,26)/t13-,14+
• InChIKey: IAMNNUVDPBNZSK-OBJIRFSESA-N
• XLogP: 10.89
• TPSA: 278.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1531.80
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

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]-5-methoxy-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;[(3R,5S)-3,5-dimethylpiperazin-1-yl]-(5-methoxy-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)methanone;5-methoxy-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-methoxy-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 N-[2-(dimethylamino)ethyl]-5-methoxy-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;[(3R,5S)-3,5-dimethylpiperazin-1-yl]-(5-methoxy-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)methanone;5-methoxy-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-methoxy-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 158641962) is N-[2-(dimethylamino)ethyl]-5-methoxy-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;[(3R,5S)-3,5-dimethylpiperazin-1-yl]-(5-methoxy-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)methanone;5-methoxy-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-methoxy-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 N-[2-(dimethylamino)ethyl]-5-methoxy-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;[(3R,5S)-3,5-dimethylpiperazin-1-yl]-(5-methoxy-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)methanone;5-methoxy-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-methoxy-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 N-[2-(dimethylamino)ethyl]-5-methoxy-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;[(3R,5S)-3,5-dimethylpiperazin-1-yl]-(5-methoxy-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)methanone;5-methoxy-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-methoxy-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 COc1ccc2nc3c(cc(C(=O)N4CCCN(C)CC4)c4nccn43)cc2c1.COc1ccc2nc3c(cc(C(=O)N4C[C@@H](C)N[C@@H](C)C4)c4nccn43)cc2c1.COc1ccc2nc3c(cc(C(=O)NCCN(C)C)c4nccn43)cc2c1.COc1ccc2nc3c(cc(C(=O)NCCN4CCCC4)c4nccn43)cc2c1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-5-methoxy-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;[(3R,5S)-3,5-dimethylpiperazin-1-yl]-(5-methoxy-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)methanone;5-methoxy-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-methoxy-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 IAMNNUVDPBNZSK-OBJIRFSESA-N. The full InChI is InChI=1S/3C22H23N5O2.C20H21N5O2/c1-13-11-26(12-14(2)24-13)22(28)18-10-16-8-15-9-17(29-3)4-5-19(15)25-20(16)27-7-6-23-21(18)27;1-25-7-3-8-26(11-10-25)22(28)18-14-16-12-15-13-17(29-2)4-5-19(15)24-20(16)27-9-6-23-21(18)27;1-29-17-4-5-19-15(13-17)12-16-14-18(21-23-7-11-27(21)20(16)25-19)22(28)24-6-10-26-8-2-3-9-26;1-24(2)8-6-22-20(26)16-12-14-10-13-11-15(27-3)4-5-17(13)23-18(14)25-9-7-21-19(16)25/h4-10,13-14,24H,11-12H2,1-3H3;4-6,9,12-14H,3,7-8,10-11H2,1-2H3;4-5,7,11-14H,2-3,6,8-10H2,1H3,(H,24,28);4-5,7,9-12H,6,8H2,1-3H3,(H,22,26)/t13-,14+;;;.

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

N-[2-(dimethylamino)ethyl]-5-methoxy-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;[(3R,5S)-3,5-dimethylpiperazin-1-yl]-(5-methoxy-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)methanone;5-methoxy-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-methoxy-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 1531.80 g/mol, XLogP of 10.89, 14 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-5-methoxy-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide;[(3R,5S)-3,5-dimethylpiperazin-1-yl]-(5-methoxy-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)methanone;5-methoxy-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-methoxy-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 158641962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).