N,N-dimethyl-1-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-yl)methanamine

C21H23N5 — CID 162666188

IUPACN,N-dimethyl-1-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-yl)methanamine
SMILESCN(C)Cc1ccc2nc3c(nc2c1)N1CCc2ccccc2C1CN3
InChIInChI=1S/C21H23N5/c1-25(2)13-14-7-8-17-18(11-14)24-21-20(23-17)22-12-19-16-6-4-3-5-15(16)9-10-26(19)21/h3-8,11,19H,9-10,12-13H2,1-2H3,(H,22,23)
InChIKeyOSPDYXFCJYAFDB-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.22
Rot. Bonds2

About N,N-dimethyl-1-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-yl)methanamine

N,N-dimethyl-1-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-yl)methanamine (PubChem CID 162666188) has the molecular formula C21H23N5 and a molecular weight of 345.45 g/mol. Its IUPAC name is N,N-dimethyl-1-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-yl)methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-yl)methanamine
PubChem CID162666188
Molecular FormulaC21H23N5
Molecular Weight345.45 g/mol
Exact Mass345.20
IUPAC NameN,N-dimethyl-1-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-yl)methanamine
SMILESCN(C)Cc1ccc2nc3c(nc2c1)N1CCc2ccccc2C1CN3
InChIInChI=1S/C21H23N5/c1-25(2)13-14-7-8-17-18(11-14)24-21-20(23-17)22-12-19-16-6-4-3-5-15(16)9-10-26(19)21/h3-8,11,19H,9-10,12-13H2,1-2H3,(H,22,23)
InChIKeyOSPDYXFCJYAFDB-UHFFFAOYSA-N
XLogP3.22
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N,N-dimethyl-1-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-yl)methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-yl)methanamine?
The IUPAC name of N,N-dimethyl-1-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-yl)methanamine (CID 162666188) is N,N-dimethyl-1-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-yl)methanamine.
What is the SMILES notation for N,N-dimethyl-1-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-yl)methanamine?
The canonical SMILES for N,N-dimethyl-1-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-yl)methanamine is CN(C)Cc1ccc2nc3c(nc2c1)N1CCc2ccccc2C1CN3.
What is the InChIKey of N,N-dimethyl-1-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-yl)methanamine?
The InChIKey is OSPDYXFCJYAFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5/c1-25(2)13-14-7-8-17-18(11-14)24-21-20(23-17)22-12-19-16-6-4-3-5-15(16)9-10-26(19)21/h3-8,11,19H,9-10,12-13H2,1-2H3,(H,22,23).
What are the key properties of N,N-dimethyl-1-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-yl)methanamine?
N,N-dimethyl-1-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-yl)methanamine has a molecular weight of 345.45 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-yl)methanamine is sourced from PubChem (CID 162666188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).