N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]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

C31H34N8OS — CID 58346421

IUPACN-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]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
SMILESCc1ccc(Oc2ccc(Nc3ncnc4sc5c(c34)CCc3nn(CCN4CCN(C)CC4)cc3-5)cc2C)cn1
InChIInChI=1S/C31H34N8OS/c1-20-16-22(5-9-27(20)40-23-6-4-21(2)32-17-23)35-30-28-24-7-8-26-25(29(24)41-31(28)34-19-33-30)18-39(36-26)15-14-38-12-10-37(3)11-13-38/h4-6,9,16-19H,7-8,10-15H2,1-3H3,(H,33,34,35)
InChIKeyPBKOQDRXGSCJKL-UHFFFAOYSA-N
MW566.74 g/mol
LogP5.45
Rot. Bonds7

About N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]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-methyl-4-[(6-methyl-3-pyridinyl)oxy]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 58346421) has the molecular formula C31H34N8OS and a molecular weight of 566.74 g/mol. Its IUPAC name is N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]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 NameN-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]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 CID58346421
Molecular FormulaC31H34N8OS
Molecular Weight566.74 g/mol
Exact Mass566.26
IUPAC NameN-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]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
SMILESCc1ccc(Oc2ccc(Nc3ncnc4sc5c(c34)CCc3nn(CCN4CCN(C)CC4)cc3-5)cc2C)cn1
InChIInChI=1S/C31H34N8OS/c1-20-16-22(5-9-27(20)40-23-6-4-21(2)32-17-23)35-30-28-24-7-8-26-25(29(24)41-31(28)34-19-33-30)18-39(36-26)15-14-38-12-10-37(3)11-13-38/h4-6,9,16-19H,7-8,10-15H2,1-3H3,(H,33,34,35)
InChIKeyPBKOQDRXGSCJKL-UHFFFAOYSA-N
XLogP5.45
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]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-methyl-4-[(6-methyl-3-pyridinyl)oxy]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 58346421) is N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]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-methyl-4-[(6-methyl-3-pyridinyl)oxy]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-methyl-4-[(6-methyl-3-pyridinyl)oxy]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 Cc1ccc(Oc2ccc(Nc3ncnc4sc5c(c34)CCc3nn(CCN4CCN(C)CC4)cc3-5)cc2C)cn1.
What is the InChIKey of N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]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 PBKOQDRXGSCJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8OS/c1-20-16-22(5-9-27(20)40-23-6-4-21(2)32-17-23)35-30-28-24-7-8-26-25(29(24)41-31(28)34-19-33-30)18-39(36-26)15-14-38-12-10-37(3)11-13-38/h4-6,9,16-19H,7-8,10-15H2,1-3H3,(H,33,34,35).
What are the key properties of N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]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-methyl-4-[(6-methyl-3-pyridinyl)oxy]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 566.74 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]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 58346421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).