7-heptan-4-yl-10-methyl-2-(3-propan-2-yloxypropyl)-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene

C23H37N3O — CID 11257259

IUPAC7-heptan-4-yl-10-methyl-2-(3-propan-2-yloxypropyl)-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene
SMILESCCCC(CCC)N1CCc2cn(CCCOC(C)C)c3nc(C)cc1c23
InChIInChI=1S/C23H37N3O/c1-6-9-20(10-7-2)26-13-11-19-16-25(12-8-14-27-17(3)4)23-22(19)21(26)15-18(5)24-23/h15-17,20H,6-14H2,1-5H3
InChIKeyJLKRRJHFBRMGJB-UHFFFAOYSA-N
MW371.57 g/mol
LogP5.49
Rot. Bonds10

About 7-heptan-4-yl-10-methyl-2-(3-propan-2-yloxypropyl)-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene

7-heptan-4-yl-10-methyl-2-(3-propan-2-yloxypropyl)-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene (PubChem CID 11257259) has the molecular formula C23H37N3O and a molecular weight of 371.57 g/mol. Its IUPAC name is 7-heptan-4-yl-10-methyl-2-(3-propan-2-yloxypropyl)-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene.

Molecular Properties

Compound Name7-heptan-4-yl-10-methyl-2-(3-propan-2-yloxypropyl)-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene
PubChem CID11257259
Molecular FormulaC23H37N3O
Molecular Weight371.57 g/mol
Exact Mass371.29
IUPAC Name7-heptan-4-yl-10-methyl-2-(3-propan-2-yloxypropyl)-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene
SMILESCCCC(CCC)N1CCc2cn(CCCOC(C)C)c3nc(C)cc1c23
InChIInChI=1S/C23H37N3O/c1-6-9-20(10-7-2)26-13-11-19-16-25(12-8-14-27-17(3)4)23-22(19)21(26)15-18(5)24-23/h15-17,20H,6-14H2,1-5H3
InChIKeyJLKRRJHFBRMGJB-UHFFFAOYSA-N
XLogP5.49
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.57
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-heptan-4-yl-10-methyl-2-(3-propan-2-yloxypropyl)-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene?
The IUPAC name of 7-heptan-4-yl-10-methyl-2-(3-propan-2-yloxypropyl)-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene (CID 11257259) is 7-heptan-4-yl-10-methyl-2-(3-propan-2-yloxypropyl)-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene.
What is the SMILES notation for 7-heptan-4-yl-10-methyl-2-(3-propan-2-yloxypropyl)-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene?
The canonical SMILES for 7-heptan-4-yl-10-methyl-2-(3-propan-2-yloxypropyl)-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene is CCCC(CCC)N1CCc2cn(CCCOC(C)C)c3nc(C)cc1c23.
What is the InChIKey of 7-heptan-4-yl-10-methyl-2-(3-propan-2-yloxypropyl)-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene?
The InChIKey is JLKRRJHFBRMGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O/c1-6-9-20(10-7-2)26-13-11-19-16-25(12-8-14-27-17(3)4)23-22(19)21(26)15-18(5)24-23/h15-17,20H,6-14H2,1-5H3.
What are the key properties of 7-heptan-4-yl-10-methyl-2-(3-propan-2-yloxypropyl)-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene?
7-heptan-4-yl-10-methyl-2-(3-propan-2-yloxypropyl)-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene has a molecular weight of 371.57 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-heptan-4-yl-10-methyl-2-(3-propan-2-yloxypropyl)-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene is sourced from PubChem (CID 11257259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).