N-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine

C31H31Cl2N7OS — CID 58346463

About N-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine

N-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine (PubChem CID 58346463) has the molecular formula C31H31Cl2N7OS and a molecular weight of 620.61 g/mol. Its IUPAC name is N-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
• PubChem CID: 58346463
• Molecular Formula: C31H31Cl2N7OS
• Molecular Weight: 620.61 g/mol
• Exact Mass: 619.17
• IUPAC Name: N-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
• SMILES: CN1CCN(CCn2cc3c(n2)CCc2c-3sc3ncnc(Nc4ccc(OCc5ccc(Cl)cc5)c(Cl)c4)c23)CC1
• InChI: InChI=1S/C31H31Cl2N7OS/c1-38-10-12-39(13-11-38)14-15-40-17-24-26(37-40)8-7-23-28-30(34-19-35-31(28)42-29(23)24)36-22-6-9-27(25(33)16-22)41-18-20-2-4-21(32)5-3-20/h2-6,9,16-17,19H,7-8,10-15,18H2,1H3,(H,34,35,36)
• InChIKey: GNFNHSAFFNMDPL-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 71.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.61
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine?

The IUPAC name of N-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine (CID 58346463) is N-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine.

What is the SMILES notation for N-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine?

The canonical SMILES for N-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine is CN1CCN(CCn2cc3c(n2)CCc2c-3sc3ncnc(Nc4ccc(OCc5ccc(Cl)cc5)c(Cl)c4)c23)CC1.

What is the InChIKey of N-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine?

The InChIKey is GNFNHSAFFNMDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N7OS/c1-38-10-12-39(13-11-38)14-15-40-17-24-26(37-40)8-7-23-28-30(34-19-35-31(28)42-29(23)24)36-22-6-9-27(25(33)16-22)41-18-20-2-4-21(32)5-3-20/h2-6,9,16-17,19H,7-8,10-15,18H2,1H3,(H,34,35,36).

What are the key properties of N-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine?

N-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine has a molecular weight of 620.61 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine is sourced from PubChem (CID 58346463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).