(6Z,8Z)-5,12,12-trimethyl-8-propan-2-yl-3-azatetracyclo[11.7.1.02,11.017,21]henicosa-1(20),2(11),3,6,8,14,16,18-octaene

C26H31N — CID 167038017

IUPAC(6Z,8Z)-5,12,12-trimethyl-8-propan-2-yl-3-azatetracyclo[11.7.1.02,11.017,21]henicosa-1(20),2(11),3,6,8,14,16,18-octaene
SMILESCC1/C=C\C(C(C)C)=C/CC2=C(/N=C\1)C1=CC=CC3=CC=CC(C31)C2(C)C
InChIInChI=1S/C26H31N/c1-17(2)19-13-12-18(3)16-27-25-21-10-6-8-20-9-7-11-22(24(20)21)26(4,5)23(25)15-14-19/h6-14,16-18,22,24H,15H2,1-5H3/b13-12-,19-14+,27-16-
InChIKeyHEYWZGJDLSJZFM-PCVFERIKSA-N
MW357.54 g/mol
LogP6.75
Rot. Bonds1

About (6Z,8Z)-5,12,12-trimethyl-8-propan-2-yl-3-azatetracyclo[11.7.1.02,11.017,21]henicosa-1(20),2(11),3,6,8,14,16,18-octaene

(6Z,8Z)-5,12,12-trimethyl-8-propan-2-yl-3-azatetracyclo[11.7.1.02,11.017,21]henicosa-1(20),2(11),3,6,8,14,16,18-octaene (PubChem CID 167038017) has the molecular formula C26H31N and a molecular weight of 357.54 g/mol. Its IUPAC name is (6Z,8Z)-5,12,12-trimethyl-8-propan-2-yl-3-azatetracyclo[11.7.1.02,11.017,21]henicosa-1(20),2(11),3,6,8,14,16,18-octaene.

Molecular Properties

Compound Name(6Z,8Z)-5,12,12-trimethyl-8-propan-2-yl-3-azatetracyclo[11.7.1.02,11.017,21]henicosa-1(20),2(11),3,6,8,14,16,18-octaene
PubChem CID167038017
Molecular FormulaC26H31N
Molecular Weight357.54 g/mol
Exact Mass357.25
IUPAC Name(6Z,8Z)-5,12,12-trimethyl-8-propan-2-yl-3-azatetracyclo[11.7.1.02,11.017,21]henicosa-1(20),2(11),3,6,8,14,16,18-octaene
SMILESCC1/C=C\C(C(C)C)=C/CC2=C(/N=C\1)C1=CC=CC3=CC=CC(C31)C2(C)C
InChIInChI=1S/C26H31N/c1-17(2)19-13-12-18(3)16-27-25-21-10-6-8-20-9-7-11-22(24(20)21)26(4,5)23(25)15-14-19/h6-14,16-18,22,24H,15H2,1-5H3/b13-12-,19-14+,27-16-
InChIKeyHEYWZGJDLSJZFM-PCVFERIKSA-N
XLogP6.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (6Z,8Z)-5,12,12-trimethyl-8-propan-2-yl-3-azatetracyclo[11.7.1.02,11.017,21]henicosa-1(20),2(11),3,6,8,14,16,18-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6Z,8Z)-5,12,12-trimethyl-8-propan-2-yl-3-azatetracyclo[11.7.1.02,11.017,21]henicosa-1(20),2(11),3,6,8,14,16,18-octaene?
The IUPAC name of (6Z,8Z)-5,12,12-trimethyl-8-propan-2-yl-3-azatetracyclo[11.7.1.02,11.017,21]henicosa-1(20),2(11),3,6,8,14,16,18-octaene (CID 167038017) is (6Z,8Z)-5,12,12-trimethyl-8-propan-2-yl-3-azatetracyclo[11.7.1.02,11.017,21]henicosa-1(20),2(11),3,6,8,14,16,18-octaene.
What is the SMILES notation for (6Z,8Z)-5,12,12-trimethyl-8-propan-2-yl-3-azatetracyclo[11.7.1.02,11.017,21]henicosa-1(20),2(11),3,6,8,14,16,18-octaene?
The canonical SMILES for (6Z,8Z)-5,12,12-trimethyl-8-propan-2-yl-3-azatetracyclo[11.7.1.02,11.017,21]henicosa-1(20),2(11),3,6,8,14,16,18-octaene is CC1/C=C\C(C(C)C)=C/CC2=C(/N=C\1)C1=CC=CC3=CC=CC(C31)C2(C)C.
What is the InChIKey of (6Z,8Z)-5,12,12-trimethyl-8-propan-2-yl-3-azatetracyclo[11.7.1.02,11.017,21]henicosa-1(20),2(11),3,6,8,14,16,18-octaene?
The InChIKey is HEYWZGJDLSJZFM-PCVFERIKSA-N. The full InChI is InChI=1S/C26H31N/c1-17(2)19-13-12-18(3)16-27-25-21-10-6-8-20-9-7-11-22(24(20)21)26(4,5)23(25)15-14-19/h6-14,16-18,22,24H,15H2,1-5H3/b13-12-,19-14+,27-16-.
What are the key properties of (6Z,8Z)-5,12,12-trimethyl-8-propan-2-yl-3-azatetracyclo[11.7.1.02,11.017,21]henicosa-1(20),2(11),3,6,8,14,16,18-octaene?
(6Z,8Z)-5,12,12-trimethyl-8-propan-2-yl-3-azatetracyclo[11.7.1.02,11.017,21]henicosa-1(20),2(11),3,6,8,14,16,18-octaene has a molecular weight of 357.54 g/mol, XLogP of 6.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,8Z)-5,12,12-trimethyl-8-propan-2-yl-3-azatetracyclo[11.7.1.02,11.017,21]henicosa-1(20),2(11),3,6,8,14,16,18-octaene is sourced from PubChem (CID 167038017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).