13-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride

C16H20Cl2N2 — CID 3059042

IUPAC13-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride
SMILESCCN1CCn2c3c(c4ccc(Cl)cc42)CCCC31.Cl
InChIInChI=1S/C16H19ClN2.ClH/c1-2-18-8-9-19-15-10-11(17)6-7-12(15)13-4-3-5-14(18)16(13)19;/h6-7,10,14H,2-5,8-9H2,1H3;1H
InChIKeyJKTNSPUVQMASLB-UHFFFAOYSA-N
MW311.26 g/mol
LogP4.43
Rot. Bonds1

About 13-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride

13-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride (PubChem CID 3059042) has the molecular formula C16H20Cl2N2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 13-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride.

Molecular Properties

Compound Name13-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride
PubChem CID3059042
Molecular FormulaC16H20Cl2N2
Molecular Weight311.26 g/mol
Exact Mass310.10
IUPAC Name13-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride
SMILESCCN1CCn2c3c(c4ccc(Cl)cc42)CCCC31.Cl
InChIInChI=1S/C16H19ClN2.ClH/c1-2-18-8-9-19-15-10-11(17)6-7-12(15)13-4-3-5-14(18)16(13)19;/h6-7,10,14H,2-5,8-9H2,1H3;1H
InChIKeyJKTNSPUVQMASLB-UHFFFAOYSA-N
XLogP4.43
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 13-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride?
The IUPAC name of 13-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride (CID 3059042) is 13-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride.
What is the SMILES notation for 13-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride?
The canonical SMILES for 13-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride is CCN1CCn2c3c(c4ccc(Cl)cc42)CCCC31.Cl.
What is the InChIKey of 13-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride?
The InChIKey is JKTNSPUVQMASLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2.ClH/c1-2-18-8-9-19-15-10-11(17)6-7-12(15)13-4-3-5-14(18)16(13)19;/h6-7,10,14H,2-5,8-9H2,1H3;1H.
What are the key properties of 13-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride?
13-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride has a molecular weight of 311.26 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride is sourced from PubChem (CID 3059042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).