10,16-dimethyl-15-(3-methylbut-2-enyl)-2,8-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),8-triene

C21H30N2 — CID 57053520

IUPAC10,16-dimethyl-15-(3-methylbut-2-enyl)-2,8-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),8-triene
SMILESCC(C)=CCC1C2CC3=C4CC/N=C\C(C)(C3)C(C)C1N=C2C4
InChIInChI=1S/C21H30N2/c1-13(2)5-6-17-18-9-16-11-21(4)12-22-8-7-15(16)10-19(18)23-20(17)14(21)3/h5,12,14,17-18,20H,6-11H2,1-4H3/b22-12-
InChIKeyIOJPBGRGTJDTDM-UUYOSTAYSA-N
MW310.48 g/mol
LogP5.01
Rot. Bonds2

About 10,16-dimethyl-15-(3-methylbut-2-enyl)-2,8-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),8-triene

10,16-dimethyl-15-(3-methylbut-2-enyl)-2,8-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),8-triene (PubChem CID 57053520) has the molecular formula C21H30N2 and a molecular weight of 310.48 g/mol. Its IUPAC name is 10,16-dimethyl-15-(3-methylbut-2-enyl)-2,8-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),8-triene.

Molecular Properties

Compound Name10,16-dimethyl-15-(3-methylbut-2-enyl)-2,8-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),8-triene
PubChem CID57053520
Molecular FormulaC21H30N2
Molecular Weight310.48 g/mol
Exact Mass310.24
IUPAC Name10,16-dimethyl-15-(3-methylbut-2-enyl)-2,8-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),8-triene
SMILESCC(C)=CCC1C2CC3=C4CC/N=C\C(C)(C3)C(C)C1N=C2C4
InChIInChI=1S/C21H30N2/c1-13(2)5-6-17-18-9-16-11-21(4)12-22-8-7-15(16)10-19(18)23-20(17)14(21)3/h5,12,14,17-18,20H,6-11H2,1-4H3/b22-12-
InChIKeyIOJPBGRGTJDTDM-UUYOSTAYSA-N
XLogP5.01
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

15-Methyl-2,8-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),8-triene
CID 57021968
6-Chloro-9,10,16-trimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-4(11),5,8,14-tetraene
CID 57047997
10,16-Diethyl-15-methyl-2,8-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),8-triene
CID 57113705
10,16-Dimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-4(11),5,8,14-tetraene
CID 57141995
6-Chloro-10,16-dimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-4(11),5,8,14-tetraene
CID 57157118
10,15,16-Trimethyl-2,8-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),8-triene
CID 57255343
10,16-Dimethyl-7,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-4(11),5,7,14-tetraene
CID 57322914
2-[(3E)-4,5-dimethylhexa-3,5-dien-2-yl]-5-ethyl-3,3,4,4-tetramethyl-2H-pyrrole
CID 88589153
(5R)-5-[(Z)-6-ethyl-3,3,9-trimethyldec-5-enyl]-5,6,7,7a-tetrahydro-3H-indole
CID 89973111
N-cyclohexyl-1-(2,3-dimethyl-3-propan-2-yl-2,4-dihydroazepin-6-yl)-3,4-dimethyl-4,5,8,9-tetrahydro-3H-cycloocta[c]pyridin-10-imine
CID 91457239
(4aZ)-10-methyl-2,3,4,8,9,10-hexahydropyrido[3,2-d]azocine
CID 123653923
8-tert-butyl-8-methyl-5,6,7,9,10,10a-hexahydro-4aH-cycloocta[b]pyridine
CID 134232100

Frequently Asked Questions

What is the IUPAC name of 10,16-dimethyl-15-(3-methylbut-2-enyl)-2,8-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),8-triene?
The IUPAC name of 10,16-dimethyl-15-(3-methylbut-2-enyl)-2,8-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),8-triene (CID 57053520) is 10,16-dimethyl-15-(3-methylbut-2-enyl)-2,8-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),8-triene.
What is the SMILES notation for 10,16-dimethyl-15-(3-methylbut-2-enyl)-2,8-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),8-triene?
The canonical SMILES for 10,16-dimethyl-15-(3-methylbut-2-enyl)-2,8-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),8-triene is CC(C)=CCC1C2CC3=C4CC/N=C\C(C)(C3)C(C)C1N=C2C4.
What is the InChIKey of 10,16-dimethyl-15-(3-methylbut-2-enyl)-2,8-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),8-triene?
The InChIKey is IOJPBGRGTJDTDM-UUYOSTAYSA-N. The full InChI is InChI=1S/C21H30N2/c1-13(2)5-6-17-18-9-16-11-21(4)12-22-8-7-15(16)10-19(18)23-20(17)14(21)3/h5,12,14,17-18,20H,6-11H2,1-4H3/b22-12-.
What are the key properties of 10,16-dimethyl-15-(3-methylbut-2-enyl)-2,8-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),8-triene?
10,16-dimethyl-15-(3-methylbut-2-enyl)-2,8-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),8-triene has a molecular weight of 310.48 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,16-dimethyl-15-(3-methylbut-2-enyl)-2,8-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),8-triene is sourced from PubChem (CID 57053520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).