N,N-dimethyl-2,3,11-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),3,5,7,9,11,14,16(21),17,19-decaen-20-amine

C20H16N4 — CID 53495555

IUPACN,N-dimethyl-2,3,11-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),3,5,7,9,11,14,16(21),17,19-decaen-20-amine
SMILESCN(C)c1cccc2ccc3cnc4c5ccccc5nn4c3c12
InChIInChI=1S/C20H16N4/c1-23(2)17-9-5-6-13-10-11-14-12-21-20-15-7-3-4-8-16(15)22-24(20)19(14)18(13)17/h3-12H,1-2H3
InChIKeyWJZLWHPGJUFYRX-UHFFFAOYSA-N
MW312.38 g/mol
LogP4.25
Rot. Bonds1

About N,N-dimethyl-2,3,11-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),3,5,7,9,11,14,16(21),17,19-decaen-20-amine

N,N-dimethyl-2,3,11-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),3,5,7,9,11,14,16(21),17,19-decaen-20-amine (PubChem CID 53495555) has the molecular formula C20H16N4 and a molecular weight of 312.38 g/mol. Its IUPAC name is N,N-dimethyl-2,3,11-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),3,5,7,9,11,14,16(21),17,19-decaen-20-amine.

Molecular Properties

Compound NameN,N-dimethyl-2,3,11-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),3,5,7,9,11,14,16(21),17,19-decaen-20-amine
PubChem CID53495555
Molecular FormulaC20H16N4
Molecular Weight312.38 g/mol
Exact Mass312.14
IUPAC NameN,N-dimethyl-2,3,11-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),3,5,7,9,11,14,16(21),17,19-decaen-20-amine
SMILESCN(C)c1cccc2ccc3cnc4c5ccccc5nn4c3c12
InChIInChI=1S/C20H16N4/c1-23(2)17-9-5-6-13-10-11-14-12-21-20-15-7-3-4-8-16(15)22-24(20)19(14)18(13)17/h3-12H,1-2H3
InChIKeyWJZLWHPGJUFYRX-UHFFFAOYSA-N
XLogP4.25
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N,N-dimethyl-2,3,11-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),3,5,7,9,11,14,16(21),17,19-decaen-20-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2,3,11-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),3,5,7,9,11,14,16(21),17,19-decaen-20-amine?
The IUPAC name of N,N-dimethyl-2,3,11-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),3,5,7,9,11,14,16(21),17,19-decaen-20-amine (CID 53495555) is N,N-dimethyl-2,3,11-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),3,5,7,9,11,14,16(21),17,19-decaen-20-amine.
What is the SMILES notation for N,N-dimethyl-2,3,11-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),3,5,7,9,11,14,16(21),17,19-decaen-20-amine?
The canonical SMILES for N,N-dimethyl-2,3,11-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),3,5,7,9,11,14,16(21),17,19-decaen-20-amine is CN(C)c1cccc2ccc3cnc4c5ccccc5nn4c3c12.
What is the InChIKey of N,N-dimethyl-2,3,11-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),3,5,7,9,11,14,16(21),17,19-decaen-20-amine?
The InChIKey is WJZLWHPGJUFYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4/c1-23(2)17-9-5-6-13-10-11-14-12-21-20-15-7-3-4-8-16(15)22-24(20)19(14)18(13)17/h3-12H,1-2H3.
What are the key properties of N,N-dimethyl-2,3,11-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),3,5,7,9,11,14,16(21),17,19-decaen-20-amine?
N,N-dimethyl-2,3,11-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),3,5,7,9,11,14,16(21),17,19-decaen-20-amine has a molecular weight of 312.38 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2,3,11-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),3,5,7,9,11,14,16(21),17,19-decaen-20-amine is sourced from PubChem (CID 53495555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).