N-[2-(3,4-dimethoxyphenyl)ethyl]-11,13-dimethyl-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine

C24H29N5O2 — CID 4895206

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-11,13-dimethyl-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
SMILESCCCc1cc(NCCc2ccc(OC)c(OC)c2)n2nc3nc(C)cc(C)c3c2n1
InChIInChI=1S/C24H29N5O2/c1-6-7-18-14-21(25-11-10-17-8-9-19(30-4)20(13-17)31-5)29-24(27-18)22-15(2)12-16(3)26-23(22)28-29/h8-9,12-14,25H,6-7,10-11H2,1-5H3
InChIKeyVFTRKSQKMZBMLY-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.52
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-11,13-dimethyl-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-11,13-dimethyl-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine (PubChem CID 4895206) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-11,13-dimethyl-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-11,13-dimethyl-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
PubChem CID4895206
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-11,13-dimethyl-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
SMILESCCCc1cc(NCCc2ccc(OC)c(OC)c2)n2nc3nc(C)cc(C)c3c2n1
InChIInChI=1S/C24H29N5O2/c1-6-7-18-14-21(25-11-10-17-8-9-19(30-4)20(13-17)31-5)29-24(27-18)22-15(2)12-16(3)26-23(22)28-29/h8-9,12-14,25H,6-7,10-11H2,1-5H3
InChIKeyVFTRKSQKMZBMLY-UHFFFAOYSA-N
XLogP4.52
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(3,4-dimethoxyphenyl)ethyl]-11,13-dimethyl-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-11,13-dimethyl-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-11,13-dimethyl-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine (CID 4895206) is N-[2-(3,4-dimethoxyphenyl)ethyl]-11,13-dimethyl-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-11,13-dimethyl-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-11,13-dimethyl-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine is CCCc1cc(NCCc2ccc(OC)c(OC)c2)n2nc3nc(C)cc(C)c3c2n1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-11,13-dimethyl-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine?
The InChIKey is VFTRKSQKMZBMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-6-7-18-14-21(25-11-10-17-8-9-19(30-4)20(13-17)31-5)29-24(27-18)22-15(2)12-16(3)26-23(22)28-29/h8-9,12-14,25H,6-7,10-11H2,1-5H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-11,13-dimethyl-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-11,13-dimethyl-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine has a molecular weight of 419.53 g/mol, XLogP of 4.52, 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)ethyl]-11,13-dimethyl-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine is sourced from PubChem (CID 4895206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).