N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine

C26H30N4O2S — CID 166975630

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
SMILESCCCc1nc2sc3c(N(C)CCc4ccc(OC)c(OC)c4)ncnc3c2c2c1CCC2
InChIInChI=1S/C26H30N4O2S/c1-5-7-19-17-8-6-9-18(17)22-23-24(33-26(22)29-19)25(28-15-27-23)30(2)13-12-16-10-11-20(31-3)21(14-16)32-4/h10-11,14-15H,5-9,12-13H2,1-4H3
InChIKeyOJSHOAVFOCHGAJ-UHFFFAOYSA-N
MW462.62 g/mol
LogP5.38
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine (PubChem CID 166975630) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
PubChem CID166975630
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
SMILESCCCc1nc2sc3c(N(C)CCc4ccc(OC)c(OC)c4)ncnc3c2c2c1CCC2
InChIInChI=1S/C26H30N4O2S/c1-5-7-19-17-8-6-9-18(17)22-23-24(33-26(22)29-19)25(28-15-27-23)30(2)13-12-16-10-11-20(31-3)21(14-16)32-4/h10-11,14-15H,5-9,12-13H2,1-4H3
InChIKeyOJSHOAVFOCHGAJ-UHFFFAOYSA-N
XLogP5.38
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine with MolForge

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Related Compounds

N,N-diethyl-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
CID 3722622
N-butyl-N-ethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
CID 3848522
N-phenyl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide
CID 1386635
(2S)-3-[(7-butyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]propane-1,2-diol
CID 7582193
3-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18829719
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5,6-trimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 4811315
1,2-dimethoxy-4-propylbenzene;methane
CID 159623020
(2S)-1-morpholin-4-yl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propan-1-one
CID 1389763
14-ethyl-11-thia-3,5,6,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene
CID 915700
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 38010297
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1-propylhydrazine
CID 54380711

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine (CID 166975630) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine is CCCc1nc2sc3c(N(C)CCc4ccc(OC)c(OC)c4)ncnc3c2c2c1CCC2.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The InChIKey is OJSHOAVFOCHGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-5-7-19-17-8-6-9-18(17)22-23-24(33-26(22)29-19)25(28-15-27-23)30(2)13-12-16-10-11-20(31-3)21(14-16)32-4/h10-11,14-15H,5-9,12-13H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine has a molecular weight of 462.62 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine is sourced from PubChem (CID 166975630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).