5-methyl-3,13-diazahexacyclo[13.7.1.02,14.03,12.06,11.019,23]tricosa-1(22),2(14),4,6,8,10,12,15,17,19(23),20-undecaene

C22H14N2 — CID 58517905

IUPAC5-methyl-3,13-diazahexacyclo[13.7.1.02,14.03,12.06,11.019,23]tricosa-1(22),2(14),4,6,8,10,12,15,17,19(23),20-undecaene
SMILESCc1cn2c3c(nc2c2ccccc12)-c1cccc2cccc-3c12
InChIInChI=1S/C22H14N2/c1-13-12-24-21-18-11-5-7-14-6-4-10-17(19(14)18)20(21)23-22(24)16-9-3-2-8-15(13)16/h2-12H,1H3
InChIKeyBESPFHXSTQAGIJ-UHFFFAOYSA-N
MW306.37 g/mol
LogP5.60
Rot. Bonds

About 5-methyl-3,13-diazahexacyclo[13.7.1.02,14.03,12.06,11.019,23]tricosa-1(22),2(14),4,6,8,10,12,15,17,19(23),20-undecaene

5-methyl-3,13-diazahexacyclo[13.7.1.02,14.03,12.06,11.019,23]tricosa-1(22),2(14),4,6,8,10,12,15,17,19(23),20-undecaene (PubChem CID 58517905) has the molecular formula C22H14N2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 5-methyl-3,13-diazahexacyclo[13.7.1.02,14.03,12.06,11.019,23]tricosa-1(22),2(14),4,6,8,10,12,15,17,19(23),20-undecaene.

Molecular Properties

Compound Name5-methyl-3,13-diazahexacyclo[13.7.1.02,14.03,12.06,11.019,23]tricosa-1(22),2(14),4,6,8,10,12,15,17,19(23),20-undecaene
PubChem CID58517905
Molecular FormulaC22H14N2
Molecular Weight306.37 g/mol
Exact Mass306.12
IUPAC Name5-methyl-3,13-diazahexacyclo[13.7.1.02,14.03,12.06,11.019,23]tricosa-1(22),2(14),4,6,8,10,12,15,17,19(23),20-undecaene
SMILESCc1cn2c3c(nc2c2ccccc12)-c1cccc2cccc-3c12
InChIInChI=1S/C22H14N2/c1-13-12-24-21-18-11-5-7-14-6-4-10-17(19(14)18)20(21)23-22(24)16-9-3-2-8-15(13)16/h2-12H,1H3
InChIKeyBESPFHXSTQAGIJ-UHFFFAOYSA-N
XLogP5.60
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.37
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-methyl-3,13-diazahexacyclo[13.7.1.02,14.03,12.06,11.019,23]tricosa-1(22),2(14),4,6,8,10,12,15,17,19(23),20-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3,13-diazahexacyclo[13.7.1.02,14.03,12.06,11.019,23]tricosa-1(22),2(14),4,6,8,10,12,15,17,19(23),20-undecaene?
The IUPAC name of 5-methyl-3,13-diazahexacyclo[13.7.1.02,14.03,12.06,11.019,23]tricosa-1(22),2(14),4,6,8,10,12,15,17,19(23),20-undecaene (CID 58517905) is 5-methyl-3,13-diazahexacyclo[13.7.1.02,14.03,12.06,11.019,23]tricosa-1(22),2(14),4,6,8,10,12,15,17,19(23),20-undecaene.
What is the SMILES notation for 5-methyl-3,13-diazahexacyclo[13.7.1.02,14.03,12.06,11.019,23]tricosa-1(22),2(14),4,6,8,10,12,15,17,19(23),20-undecaene?
The canonical SMILES for 5-methyl-3,13-diazahexacyclo[13.7.1.02,14.03,12.06,11.019,23]tricosa-1(22),2(14),4,6,8,10,12,15,17,19(23),20-undecaene is Cc1cn2c3c(nc2c2ccccc12)-c1cccc2cccc-3c12.
What is the InChIKey of 5-methyl-3,13-diazahexacyclo[13.7.1.02,14.03,12.06,11.019,23]tricosa-1(22),2(14),4,6,8,10,12,15,17,19(23),20-undecaene?
The InChIKey is BESPFHXSTQAGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2/c1-13-12-24-21-18-11-5-7-14-6-4-10-17(19(14)18)20(21)23-22(24)16-9-3-2-8-15(13)16/h2-12H,1H3.
What are the key properties of 5-methyl-3,13-diazahexacyclo[13.7.1.02,14.03,12.06,11.019,23]tricosa-1(22),2(14),4,6,8,10,12,15,17,19(23),20-undecaene?
5-methyl-3,13-diazahexacyclo[13.7.1.02,14.03,12.06,11.019,23]tricosa-1(22),2(14),4,6,8,10,12,15,17,19(23),20-undecaene has a molecular weight of 306.37 g/mol, XLogP of 5.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,13-diazahexacyclo[13.7.1.02,14.03,12.06,11.019,23]tricosa-1(22),2(14),4,6,8,10,12,15,17,19(23),20-undecaene is sourced from PubChem (CID 58517905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).