N-[12-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-chloro-10-methoxy-14,20-dioxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9(26),10,12,21,24-nonaen-23-yl]-N-methylmethanesulfonamide

C35H47ClN8O6S — CID 170201075

About N-[12-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-chloro-10-methoxy-14,20-dioxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9(26),10,12,21,24-nonaen-23-yl]-N-methylmethanesulfonamide

N-[12-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-chloro-10-methoxy-14,20-dioxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9(26),10,12,21,24-nonaen-23-yl]-N-methylmethanesulfonamide (PubChem CID 170201075) has the molecular formula C35H47ClN8O6S and a molecular weight of 743.33 g/mol. Its IUPAC name is N-[12-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-chloro-10-methoxy-14,20-dioxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9(26),10,12,21,24-nonaen-23-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[12-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-chloro-10-methoxy-14,20-dioxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9(26),10,12,21,24-nonaen-23-yl]-N-methylmethanesulfonamide
• PubChem CID: 170201075
• Molecular Formula: C35H47ClN8O6S
• Molecular Weight: 743.33 g/mol
• Exact Mass: 742.30
• IUPAC Name: N-[12-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-chloro-10-methoxy-14,20-dioxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9(26),10,12,21,24-nonaen-23-yl]-N-methylmethanesulfonamide
• SMILES: COc1cc(N2CCC(N3CCN(C(C)=O)CC3)CC2)c2cc1Nc1ncc(Cl)c(n1)Nc1ccc(cc1N(C)S(C)(=O)=O)OCCCCCO2
• InChI: InChI=1S/C35H47ClN8O6S/c1-24(45)42-14-16-43(17-15-42)25-10-12-44(13-11-25)31-22-32(48-3)29-21-33(31)50-19-7-5-6-18-49-26-8-9-28(30(20-26)41(2)51(4,46)47)38-34-27(36)23-37-35(39-29)40-34/h8-9,20-23,25H,5-7,10-19H2,1-4H3,(H2,37,38,39,40)
• InChIKey: OYZMWTACCOHEOO-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 141.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.33
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[12-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-chloro-10-methoxy-14,20-dioxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9(26),10,12,21,24-nonaen-23-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[12-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-chloro-10-methoxy-14,20-dioxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9(26),10,12,21,24-nonaen-23-yl]-N-methylmethanesulfonamide (CID 170201075) is N-[12-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-chloro-10-methoxy-14,20-dioxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9(26),10,12,21,24-nonaen-23-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[12-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-chloro-10-methoxy-14,20-dioxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9(26),10,12,21,24-nonaen-23-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[12-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-chloro-10-methoxy-14,20-dioxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9(26),10,12,21,24-nonaen-23-yl]-N-methylmethanesulfonamide is COc1cc(N2CCC(N3CCN(C(C)=O)CC3)CC2)c2cc1Nc1ncc(Cl)c(n1)Nc1ccc(cc1N(C)S(C)(=O)=O)OCCCCCO2.

What is the InChIKey of N-[12-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-chloro-10-methoxy-14,20-dioxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9(26),10,12,21,24-nonaen-23-yl]-N-methylmethanesulfonamide?

The InChIKey is OYZMWTACCOHEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47ClN8O6S/c1-24(45)42-14-16-43(17-15-42)25-10-12-44(13-11-25)31-22-32(48-3)29-21-33(31)50-19-7-5-6-18-49-26-8-9-28(30(20-26)41(2)51(4,46)47)38-34-27(36)23-37-35(39-29)40-34/h8-9,20-23,25H,5-7,10-19H2,1-4H3,(H2,37,38,39,40).

What are the key properties of N-[12-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-chloro-10-methoxy-14,20-dioxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9(26),10,12,21,24-nonaen-23-yl]-N-methylmethanesulfonamide?

N-[12-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-chloro-10-methoxy-14,20-dioxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9(26),10,12,21,24-nonaen-23-yl]-N-methylmethanesulfonamide has a molecular weight of 743.33 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[12-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-chloro-10-methoxy-14,20-dioxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9(26),10,12,21,24-nonaen-23-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 170201075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).