N-[2-(3,4-dimethoxyphenyl)propyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

C23H26N4O2S — CID 163629175

IUPACN-[2-(3,4-dimethoxyphenyl)propyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCCCc1ccc2c(n1)sc1c(NCC(C)c3ccc(OC)c(OC)c3)ncnc12
InChIInChI=1S/C23H26N4O2S/c1-5-6-16-8-9-17-20-21(30-23(17)27-16)22(26-13-25-20)24-12-14(2)15-7-10-18(28-3)19(11-15)29-4/h7-11,13-14H,5-6,12H2,1-4H3,(H,24,25,26)
InChIKeyHUPBYJOIRBUVBG-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.42
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)propyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

N-[2-(3,4-dimethoxyphenyl)propyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (PubChem CID 163629175) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)propyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)propyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID163629175
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)propyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCCCc1ccc2c(n1)sc1c(NCC(C)c3ccc(OC)c(OC)c3)ncnc12
InChIInChI=1S/C23H26N4O2S/c1-5-6-16-8-9-17-20-21(30-23(17)27-16)22(26-13-25-20)24-12-14(2)15-7-10-18(28-3)19(11-15)29-4/h7-11,13-14H,5-6,12H2,1-4H3,(H,24,25,26)
InChIKeyHUPBYJOIRBUVBG-UHFFFAOYSA-N
XLogP5.42
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(3,4-dimethoxyphenyl)propyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine with MolForge

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Related Compounds

6-(benzo[d][1,3]dioxol-5-yl)-N-((2-methylthiazol-4-yl)methyl)quinazolin-4-amine
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CID 2457290
Benzothieno[3,2-d]pyrimidine deriv. 73
CID 5328421
N-[2-(7-methoxy-4-morpholin-4-yl-quinazolin-6-yl)oxyethyl]-1,3-benzothiazol-2-amine
CID 137332065
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylthieno[2,3-d]pyrimidin-4-amine
CID 2401215
1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine
CID 4797534
N-[2-(3,4-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 2100093
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 2229408
N-(1,3-benzodioxol-5-ylmethyl)-6-phenylthieno[3,2-d]pyrimidin-4-amine
CID 2809722
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-amine hydrochloride
CID 2974648
N-(4-(benzo[d]thiazol-2-yl)phenyl)-6,7-dimethoxyquinazolin-4-amine
CID 16042971
N-(4-(benzo[d]thiazol-2-yl)-2-methylphenyl)-6,7-dimethoxyquinazolin-4-amine
CID 44156909

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)propyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)propyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 163629175) is N-[2-(3,4-dimethoxyphenyl)propyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)propyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)propyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is CCCc1ccc2c(n1)sc1c(NCC(C)c3ccc(OC)c(OC)c3)ncnc12.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)propyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The InChIKey is HUPBYJOIRBUVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-5-6-16-8-9-17-20-21(30-23(17)27-16)22(26-13-25-20)24-12-14(2)15-7-10-18(28-3)19(11-15)29-4/h7-11,13-14H,5-6,12H2,1-4H3,(H,24,25,26).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)propyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
N-[2-(3,4-dimethoxyphenyl)propyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine has a molecular weight of 422.55 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)propyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is sourced from PubChem (CID 163629175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).