13-methyl-5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene

C20H21N3 — CID 154625419

IUPAC13-methyl-5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
SMILESCC1Cc2ccccc2-c2nnn(C(C)C)c2-c2ccccc21
InChIInChI=1S/C20H21N3/c1-13(2)23-20-18-11-7-6-9-16(18)14(3)12-15-8-4-5-10-17(15)19(20)21-22-23/h4-11,13-14H,12H2,1-3H3
InChIKeyZMBCQGAXXIGKLZ-UHFFFAOYSA-N
MW303.41 g/mol
LogP4.85
Rot. Bonds1

About 13-methyl-5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene

13-methyl-5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene (PubChem CID 154625419) has the molecular formula C20H21N3 and a molecular weight of 303.41 g/mol. Its IUPAC name is 13-methyl-5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene.

Molecular Properties

Compound Name13-methyl-5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
PubChem CID154625419
Molecular FormulaC20H21N3
Molecular Weight303.41 g/mol
Exact Mass303.17
IUPAC Name13-methyl-5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
SMILESCC1Cc2ccccc2-c2nnn(C(C)C)c2-c2ccccc21
InChIInChI=1S/C20H21N3/c1-13(2)23-20-18-11-7-6-9-16(18)14(3)12-15-8-4-5-10-17(15)19(20)21-22-23/h4-11,13-14H,12H2,1-3H3
InChIKeyZMBCQGAXXIGKLZ-UHFFFAOYSA-N
XLogP4.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-methyl-5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene?
The IUPAC name of 13-methyl-5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene (CID 154625419) is 13-methyl-5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene.
What is the SMILES notation for 13-methyl-5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene?
The canonical SMILES for 13-methyl-5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene is CC1Cc2ccccc2-c2nnn(C(C)C)c2-c2ccccc21.
What is the InChIKey of 13-methyl-5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene?
The InChIKey is ZMBCQGAXXIGKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3/c1-13(2)23-20-18-11-7-6-9-16(18)14(3)12-15-8-4-5-10-17(15)19(20)21-22-23/h4-11,13-14H,12H2,1-3H3.
What are the key properties of 13-methyl-5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene?
13-methyl-5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene has a molecular weight of 303.41 g/mol, XLogP of 4.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene is sourced from PubChem (CID 154625419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).