7-methyl-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene

C19H18N4 — CID 162651149

IUPAC7-methyl-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene
SMILESCc1ccc2nc3c(nc2c1)NCC1c2ccccc2CCN31
InChIInChI=1S/C19H18N4/c1-12-6-7-15-16(10-12)21-18-19(22-15)23-9-8-13-4-2-3-5-14(13)17(23)11-20-18/h2-7,10,17H,8-9,11H2,1H3,(H,20,21)
InChIKeyKIRSNIJXPAWCAV-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.47
Rot. Bonds

About 7-methyl-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene

7-methyl-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene (PubChem CID 162651149) has the molecular formula C19H18N4 and a molecular weight of 302.38 g/mol. Its IUPAC name is 7-methyl-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene.

Molecular Properties

Compound Name7-methyl-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene
PubChem CID162651149
Molecular FormulaC19H18N4
Molecular Weight302.38 g/mol
Exact Mass302.15
IUPAC Name7-methyl-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene
SMILESCc1ccc2nc3c(nc2c1)NCC1c2ccccc2CCN31
InChIInChI=1S/C19H18N4/c1-12-6-7-15-16(10-12)21-18-19(22-15)23-9-8-13-4-2-3-5-14(13)17(23)11-20-18/h2-7,10,17H,8-9,11H2,1H3,(H,20,21)
InChIKeyKIRSNIJXPAWCAV-UHFFFAOYSA-N
XLogP3.47
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene?
The IUPAC name of 7-methyl-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene (CID 162651149) is 7-methyl-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene.
What is the SMILES notation for 7-methyl-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene?
The canonical SMILES for 7-methyl-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene is Cc1ccc2nc3c(nc2c1)NCC1c2ccccc2CCN31.
What is the InChIKey of 7-methyl-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene?
The InChIKey is KIRSNIJXPAWCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4/c1-12-6-7-15-16(10-12)21-18-19(22-15)23-9-8-13-4-2-3-5-14(13)17(23)11-20-18/h2-7,10,17H,8-9,11H2,1H3,(H,20,21).
What are the key properties of 7-methyl-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene?
7-methyl-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene has a molecular weight of 302.38 g/mol, XLogP of 3.47, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene is sourced from PubChem (CID 162651149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).