N,N-dimethyl-2-(3,4,6,17-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-17-yl)ethanamine

C17H21N5 — CID 685650

IUPACN,N-dimethyl-2-(3,4,6,17-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-17-yl)ethanamine
SMILESCN(C)CCn1c2c(c3ccccc31)CCCn1cnnc1-2
InChIInChI=1S/C17H21N5/c1-20(2)10-11-22-15-8-4-3-6-13(15)14-7-5-9-21-12-18-19-17(21)16(14)22/h3-4,6,8,12H,5,7,9-11H2,1-2H3
InChIKeyXXNVTCPSLHWUJK-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.41
Rot. Bonds3

About N,N-dimethyl-2-(3,4,6,17-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-17-yl)ethanamine

N,N-dimethyl-2-(3,4,6,17-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-17-yl)ethanamine (PubChem CID 685650) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is N,N-dimethyl-2-(3,4,6,17-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-17-yl)ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-(3,4,6,17-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-17-yl)ethanamine
PubChem CID685650
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC NameN,N-dimethyl-2-(3,4,6,17-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-17-yl)ethanamine
SMILESCN(C)CCn1c2c(c3ccccc31)CCCn1cnnc1-2
InChIInChI=1S/C17H21N5/c1-20(2)10-11-22-15-8-4-3-6-13(15)14-7-5-9-21-12-18-19-17(21)16(14)22/h3-4,6,8,12H,5,7,9-11H2,1-2H3
InChIKeyXXNVTCPSLHWUJK-UHFFFAOYSA-N
XLogP2.41
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(3,4,6,17-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-17-yl)ethanamine?
The IUPAC name of N,N-dimethyl-2-(3,4,6,17-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-17-yl)ethanamine (CID 685650) is N,N-dimethyl-2-(3,4,6,17-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-17-yl)ethanamine.
What is the SMILES notation for N,N-dimethyl-2-(3,4,6,17-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-17-yl)ethanamine?
The canonical SMILES for N,N-dimethyl-2-(3,4,6,17-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-17-yl)ethanamine is CN(C)CCn1c2c(c3ccccc31)CCCn1cnnc1-2.
What is the InChIKey of N,N-dimethyl-2-(3,4,6,17-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-17-yl)ethanamine?
The InChIKey is XXNVTCPSLHWUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5/c1-20(2)10-11-22-15-8-4-3-6-13(15)14-7-5-9-21-12-18-19-17(21)16(14)22/h3-4,6,8,12H,5,7,9-11H2,1-2H3.
What are the key properties of N,N-dimethyl-2-(3,4,6,17-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-17-yl)ethanamine?
N,N-dimethyl-2-(3,4,6,17-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-17-yl)ethanamine has a molecular weight of 295.39 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(3,4,6,17-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-17-yl)ethanamine is sourced from PubChem (CID 685650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).