ethane;3-methyl-14-propan-2-yl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene

C23H27N3 — CID 166464893

IUPACethane;3-methyl-14-propan-2-yl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene
SMILESCC.CC1C2c3ccccc3-c3nnn(C(C)C)c3-c3ccccc3C12
InChIInChI=1S/C21H21N3.C2H6/c1-12(2)24-21-17-11-7-5-9-15(17)19-13(3)18(19)14-8-4-6-10-16(14)20(21)22-23-24;1-2/h4-13,18-19H,1-3H3;1-2H3
InChIKeyRHUPKYAGEQLUHS-UHFFFAOYSA-N
MW345.49 g/mol
LogP6.05
Rot. Bonds1

About ethane;3-methyl-14-propan-2-yl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene

ethane;3-methyl-14-propan-2-yl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene (PubChem CID 166464893) has the molecular formula C23H27N3 and a molecular weight of 345.49 g/mol. Its IUPAC name is ethane;3-methyl-14-propan-2-yl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene.

Molecular Properties

Compound Nameethane;3-methyl-14-propan-2-yl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene
PubChem CID166464893
Molecular FormulaC23H27N3
Molecular Weight345.49 g/mol
Exact Mass345.22
IUPAC Nameethane;3-methyl-14-propan-2-yl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene
SMILESCC.CC1C2c3ccccc3-c3nnn(C(C)C)c3-c3ccccc3C12
InChIInChI=1S/C21H21N3.C2H6/c1-12(2)24-21-17-11-7-5-9-15(17)19-13(3)18(19)14-8-4-6-10-16(14)20(21)22-23-24;1-2/h4-13,18-19H,1-3H3;1-2H3
InChIKeyRHUPKYAGEQLUHS-UHFFFAOYSA-N
XLogP6.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.49
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethane;3-methyl-14-propan-2-yl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-14-propan-2-yl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene?
The IUPAC name of ethane;3-methyl-14-propan-2-yl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene (CID 166464893) is ethane;3-methyl-14-propan-2-yl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene.
What is the SMILES notation for ethane;3-methyl-14-propan-2-yl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene?
The canonical SMILES for ethane;3-methyl-14-propan-2-yl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene is CC.CC1C2c3ccccc3-c3nnn(C(C)C)c3-c3ccccc3C12.
What is the InChIKey of ethane;3-methyl-14-propan-2-yl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene?
The InChIKey is RHUPKYAGEQLUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3.C2H6/c1-12(2)24-21-17-11-7-5-9-15(17)19-13(3)18(19)14-8-4-6-10-16(14)20(21)22-23-24;1-2/h4-13,18-19H,1-3H3;1-2H3.
What are the key properties of ethane;3-methyl-14-propan-2-yl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene?
ethane;3-methyl-14-propan-2-yl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene has a molecular weight of 345.49 g/mol, XLogP of 6.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-14-propan-2-yl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene is sourced from PubChem (CID 166464893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).