2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol

C25H31N3O2 — CID 71008475

IUPAC2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol
SMILESCOc1ccc(C(C)(O)Cn2c3c(c4nc(C)ccc42)C2CCCCN2CC3)cc1
InChIInChI=1S/C25H31N3O2/c1-17-7-12-22-24(26-17)23-20-6-4-5-14-27(20)15-13-21(23)28(22)16-25(2,29)18-8-10-19(30-3)11-9-18/h7-12,20,29H,4-6,13-16H2,1-3H3
InChIKeyFJZSEGCGLQPZCV-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.34
Rot. Bonds4

About 2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol

2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol (PubChem CID 71008475) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol
PubChem CID71008475
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol
SMILESCOc1ccc(C(C)(O)Cn2c3c(c4nc(C)ccc42)C2CCCCN2CC3)cc1
InChIInChI=1S/C25H31N3O2/c1-17-7-12-22-24(26-17)23-20-6-4-5-14-27(20)15-13-21(23)28(22)16-25(2,29)18-8-10-19(30-3)11-9-18/h7-12,20,29H,4-6,13-16H2,1-3H3
InChIKeyFJZSEGCGLQPZCV-UHFFFAOYSA-N
XLogP4.34
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol?
The IUPAC name of 2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol (CID 71008475) is 2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol?
The canonical SMILES for 2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol is COc1ccc(C(C)(O)Cn2c3c(c4nc(C)ccc42)C2CCCCN2CC3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol?
The InChIKey is FJZSEGCGLQPZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-17-7-12-22-24(26-17)23-20-6-4-5-14-27(20)15-13-21(23)28(22)16-25(2,29)18-8-10-19(30-3)11-9-18/h7-12,20,29H,4-6,13-16H2,1-3H3.
What are the key properties of 2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol?
2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol has a molecular weight of 405.54 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol is sourced from PubChem (CID 71008475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).