N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-prop-2-enylpropan-1-amine

C25H31N5 — CID 20780161

IUPACN-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-prop-2-enylpropan-1-amine
SMILESC=CCN(CCC)Cc1c(C)nc2n(-c3c(C)cc(C)cc3C)c3ncccc3n12
InChIInChI=1S/C25H31N5/c1-7-12-28(13-8-2)16-22-20(6)27-25-29(22)21-10-9-11-26-24(21)30(25)23-18(4)14-17(3)15-19(23)5/h7,9-11,14-15H,1,8,12-13,16H2,2-6H3
InChIKeyVQZAHHLJPPPWHX-UHFFFAOYSA-N
MW401.56 g/mol
LogP5.30
Rot. Bonds7

About N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-prop-2-enylpropan-1-amine

N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-prop-2-enylpropan-1-amine (PubChem CID 20780161) has the molecular formula C25H31N5 and a molecular weight of 401.56 g/mol. Its IUPAC name is N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-prop-2-enylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-prop-2-enylpropan-1-amine
PubChem CID20780161
Molecular FormulaC25H31N5
Molecular Weight401.56 g/mol
Exact Mass401.26
IUPAC NameN-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-prop-2-enylpropan-1-amine
SMILESC=CCN(CCC)Cc1c(C)nc2n(-c3c(C)cc(C)cc3C)c3ncccc3n12
InChIInChI=1S/C25H31N5/c1-7-12-28(13-8-2)16-22-20(6)27-25-29(22)21-10-9-11-26-24(21)30(25)23-18(4)14-17(3)15-19(23)5/h7,9-11,14-15H,1,8,12-13,16H2,2-6H3
InChIKeyVQZAHHLJPPPWHX-UHFFFAOYSA-N
XLogP5.30
TPSA38.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.56
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-prop-2-enylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-prop-2-enylpropan-1-amine?
The IUPAC name of N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-prop-2-enylpropan-1-amine (CID 20780161) is N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-prop-2-enylpropan-1-amine.
What is the SMILES notation for N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-prop-2-enylpropan-1-amine?
The canonical SMILES for N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-prop-2-enylpropan-1-amine is C=CCN(CCC)Cc1c(C)nc2n(-c3c(C)cc(C)cc3C)c3ncccc3n12.
What is the InChIKey of N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-prop-2-enylpropan-1-amine?
The InChIKey is VQZAHHLJPPPWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5/c1-7-12-28(13-8-2)16-22-20(6)27-25-29(22)21-10-9-11-26-24(21)30(25)23-18(4)14-17(3)15-19(23)5/h7,9-11,14-15H,1,8,12-13,16H2,2-6H3.
What are the key properties of N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-prop-2-enylpropan-1-amine?
N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-prop-2-enylpropan-1-amine has a molecular weight of 401.56 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-prop-2-enylpropan-1-amine is sourced from PubChem (CID 20780161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).