2,18,21-trimethyl-13-azahexacyclo[13.5.3.01,17.02,15.07,11.011,13]tricos-17-en-4-yne

C25H35N — CID 162864394

IUPAC2,18,21-trimethyl-13-azahexacyclo[13.5.3.01,17.02,15.07,11.011,13]tricos-17-en-4-yne
SMILESCC1=C2CC34CCC(C)C2(CC1)C3(C)CC#CCC1CCCC12CN2C4
InChIInChI=1S/C25H35N/c1-18-9-14-25-19(2)10-13-23(15-21(18)25)16-26-17-24(26)12-6-8-20(24)7-4-5-11-22(23,25)3/h19-20H,6-17H2,1-3H3
InChIKeyBATIFSICPGCAEE-UHFFFAOYSA-N
MW349.56 g/mol
LogP5.56
Rot. Bonds

About 2,18,21-trimethyl-13-azahexacyclo[13.5.3.01,17.02,15.07,11.011,13]tricos-17-en-4-yne

2,18,21-trimethyl-13-azahexacyclo[13.5.3.01,17.02,15.07,11.011,13]tricos-17-en-4-yne (PubChem CID 162864394) has the molecular formula C25H35N and a molecular weight of 349.56 g/mol. Its IUPAC name is 2,18,21-trimethyl-13-azahexacyclo[13.5.3.01,17.02,15.07,11.011,13]tricos-17-en-4-yne.

Molecular Properties

Compound Name2,18,21-trimethyl-13-azahexacyclo[13.5.3.01,17.02,15.07,11.011,13]tricos-17-en-4-yne
PubChem CID162864394
Molecular FormulaC25H35N
Molecular Weight349.56 g/mol
Exact Mass349.28
IUPAC Name2,18,21-trimethyl-13-azahexacyclo[13.5.3.01,17.02,15.07,11.011,13]tricos-17-en-4-yne
SMILESCC1=C2CC34CCC(C)C2(CC1)C3(C)CC#CCC1CCCC12CN2C4
InChIInChI=1S/C25H35N/c1-18-9-14-25-19(2)10-13-23(15-21(18)25)16-26-17-24(26)12-6-8-20(24)7-4-5-11-22(23,25)3/h19-20H,6-17H2,1-3H3
InChIKeyBATIFSICPGCAEE-UHFFFAOYSA-N
XLogP5.56
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.56
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,18,21-trimethyl-13-azahexacyclo[13.5.3.01,17.02,15.07,11.011,13]tricos-17-en-4-yne?
The IUPAC name of 2,18,21-trimethyl-13-azahexacyclo[13.5.3.01,17.02,15.07,11.011,13]tricos-17-en-4-yne (CID 162864394) is 2,18,21-trimethyl-13-azahexacyclo[13.5.3.01,17.02,15.07,11.011,13]tricos-17-en-4-yne.
What is the SMILES notation for 2,18,21-trimethyl-13-azahexacyclo[13.5.3.01,17.02,15.07,11.011,13]tricos-17-en-4-yne?
The canonical SMILES for 2,18,21-trimethyl-13-azahexacyclo[13.5.3.01,17.02,15.07,11.011,13]tricos-17-en-4-yne is CC1=C2CC34CCC(C)C2(CC1)C3(C)CC#CCC1CCCC12CN2C4.
What is the InChIKey of 2,18,21-trimethyl-13-azahexacyclo[13.5.3.01,17.02,15.07,11.011,13]tricos-17-en-4-yne?
The InChIKey is BATIFSICPGCAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N/c1-18-9-14-25-19(2)10-13-23(15-21(18)25)16-26-17-24(26)12-6-8-20(24)7-4-5-11-22(23,25)3/h19-20H,6-17H2,1-3H3.
What are the key properties of 2,18,21-trimethyl-13-azahexacyclo[13.5.3.01,17.02,15.07,11.011,13]tricos-17-en-4-yne?
2,18,21-trimethyl-13-azahexacyclo[13.5.3.01,17.02,15.07,11.011,13]tricos-17-en-4-yne has a molecular weight of 349.56 g/mol, XLogP of 5.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,18,21-trimethyl-13-azahexacyclo[13.5.3.01,17.02,15.07,11.011,13]tricos-17-en-4-yne is sourced from PubChem (CID 162864394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).