N-(5-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)-9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-14-amine

C39H39ClN12 — CID 139357248

About N-(5-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)-9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-14-amine

N-(5-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)-9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-14-amine (PubChem CID 139357248) has the molecular formula C39H39ClN12 and a molecular weight of 711.28 g/mol. Its IUPAC name is N-(5-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)-9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-14-amine.

Molecular Properties

• Compound Name: N-(5-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)-9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-14-amine
• PubChem CID: 139357248
• Molecular Formula: C39H39ClN12
• Molecular Weight: 711.28 g/mol
• Exact Mass: 710.31
• IUPAC Name: N-(5-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)-9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-14-amine
• SMILES: Cc1ccc2nc(N3C[C@@H](C)N[C@@H](C)C3)c3nc4cc(N(CCN5CCCC5)c5nc6cc(Cl)cnc6n6c5nc5ccccc56)ccc4n3c2n1
• InChI: InChI=1S/C39H39ClN12/c1-23-10-12-29-35(43-23)52-33-13-11-27(19-30(33)46-38(52)36(45-29)49-21-24(2)42-25(3)22-49)50(17-16-48-14-6-7-15-48)37-39-44-28-8-4-5-9-32(28)51(39)34-31(47-37)18-26(40)20-41-34/h4-5,8-13,18-20,24-25,42H,6-7,14-17,21-22H2,1-3H3/t24-,25+
• InChIKey: MMRNWYMDPFAMJG-PLQXJYEYSA-N
• XLogP: 6.56
• TPSA: 107.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.28
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)-9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-14-amine?

The IUPAC name of N-(5-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)-9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-14-amine (CID 139357248) is N-(5-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)-9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-14-amine.

What is the SMILES notation for N-(5-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)-9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-14-amine?

The canonical SMILES for N-(5-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)-9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-14-amine is Cc1ccc2nc(N3C[C@@H](C)N[C@@H](C)C3)c3nc4cc(N(CCN5CCCC5)c5nc6cc(Cl)cnc6n6c5nc5ccccc56)ccc4n3c2n1.

What is the InChIKey of N-(5-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)-9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-14-amine?

The InChIKey is MMRNWYMDPFAMJG-PLQXJYEYSA-N. The full InChI is InChI=1S/C39H39ClN12/c1-23-10-12-29-35(43-23)52-33-13-11-27(19-30(33)46-38(52)36(45-29)49-21-24(2)42-25(3)22-49)50(17-16-48-14-6-7-15-48)37-39-44-28-8-4-5-9-32(28)51(39)34-31(47-37)18-26(40)20-41-34/h4-5,8-13,18-20,24-25,42H,6-7,14-17,21-22H2,1-3H3/t24-,25+.

What are the key properties of N-(5-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)-9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-14-amine?

N-(5-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)-9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-14-amine has a molecular weight of 711.28 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)-9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaen-14-amine is sourced from PubChem (CID 139357248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).