N-[4-chloro-10-methoxy-12-(4-methylpiperazin-1-yl)-20-oxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide

C30H40ClN7O4S — CID 163560524

About N-[4-chloro-10-methoxy-12-(4-methylpiperazin-1-yl)-20-oxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide

N-[4-chloro-10-methoxy-12-(4-methylpiperazin-1-yl)-20-oxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide (PubChem CID 163560524) has the molecular formula C30H40ClN7O4S and a molecular weight of 630.22 g/mol. Its IUPAC name is N-[4-chloro-10-methoxy-12-(4-methylpiperazin-1-yl)-20-oxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-chloro-10-methoxy-12-(4-methylpiperazin-1-yl)-20-oxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide
• PubChem CID: 163560524
• Molecular Formula: C30H40ClN7O4S
• Molecular Weight: 630.22 g/mol
• Exact Mass: 629.26
• IUPAC Name: N-[4-chloro-10-methoxy-12-(4-methylpiperazin-1-yl)-20-oxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide
• SMILES: COc1cc(N2CCN(C)CC2)c2cc1Nc1ncc(Cl)c(n1)Nc1ccc(cc1N(C)S(C)(=O)=O)OCCCCCC2
• InChI: InChI=1S/C30H40ClN7O4S/c1-36-12-14-38(15-13-36)26-19-28(41-3)25-17-21(26)9-7-5-6-8-16-42-22-10-11-24(27(18-22)37(2)43(4,39)40)33-29-23(31)20-32-30(34-25)35-29/h10-11,17-20H,5-9,12-16H2,1-4H3,(H2,32,33,34,35)
• InChIKey: FQVQONBRBZMOKU-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.22
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-10-methoxy-12-(4-methylpiperazin-1-yl)-20-oxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[4-chloro-10-methoxy-12-(4-methylpiperazin-1-yl)-20-oxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide (CID 163560524) is N-[4-chloro-10-methoxy-12-(4-methylpiperazin-1-yl)-20-oxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[4-chloro-10-methoxy-12-(4-methylpiperazin-1-yl)-20-oxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[4-chloro-10-methoxy-12-(4-methylpiperazin-1-yl)-20-oxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide is COc1cc(N2CCN(C)CC2)c2cc1Nc1ncc(Cl)c(n1)Nc1ccc(cc1N(C)S(C)(=O)=O)OCCCCCC2.

What is the InChIKey of N-[4-chloro-10-methoxy-12-(4-methylpiperazin-1-yl)-20-oxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide?

The InChIKey is FQVQONBRBZMOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN7O4S/c1-36-12-14-38(15-13-36)26-19-28(41-3)25-17-21(26)9-7-5-6-8-16-42-22-10-11-24(27(18-22)37(2)43(4,39)40)33-29-23(31)20-32-30(34-25)35-29/h10-11,17-20H,5-9,12-16H2,1-4H3,(H2,32,33,34,35).

What are the key properties of N-[4-chloro-10-methoxy-12-(4-methylpiperazin-1-yl)-20-oxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide?

N-[4-chloro-10-methoxy-12-(4-methylpiperazin-1-yl)-20-oxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide has a molecular weight of 630.22 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-10-methoxy-12-(4-methylpiperazin-1-yl)-20-oxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 163560524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).