(5S)-3,5,7,7,12,13-hexamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene

C18H29N — CID 71120007

IUPAC(5S)-3,5,7,7,12,13-hexamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene
SMILESCC1C2C=CC3=C(C1C2C)N(C)C[C@@H](C)CC3(C)C
InChIInChI=1S/C18H29N/c1-11-9-18(4,5)15-8-7-14-12(2)16(13(14)3)17(15)19(6)10-11/h7-8,11-14,16H,9-10H2,1-6H3/t11-,12?,13?,14?,16?/m0/s1
InChIKeySHHUPUDQVQDQFH-IKMFHRHGSA-N
MW259.44 g/mol
LogP4.33
Rot. Bonds

About (5S)-3,5,7,7,12,13-hexamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene

(5S)-3,5,7,7,12,13-hexamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene (PubChem CID 71120007) has the molecular formula C18H29N and a molecular weight of 259.44 g/mol. Its IUPAC name is (5S)-3,5,7,7,12,13-hexamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene.

Molecular Properties

Compound Name(5S)-3,5,7,7,12,13-hexamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene
PubChem CID71120007
Molecular FormulaC18H29N
Molecular Weight259.44 g/mol
Exact Mass259.23
IUPAC Name(5S)-3,5,7,7,12,13-hexamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene
SMILESCC1C2C=CC3=C(C1C2C)N(C)C[C@@H](C)CC3(C)C
InChIInChI=1S/C18H29N/c1-11-9-18(4,5)15-8-7-14-12(2)16(13(14)3)17(15)19(6)10-11/h7-8,11-14,16H,9-10H2,1-6H3/t11-,12?,13?,14?,16?/m0/s1
InChIKeySHHUPUDQVQDQFH-IKMFHRHGSA-N
XLogP4.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5S)-3,5,7,7,12,13-hexamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene?
The IUPAC name of (5S)-3,5,7,7,12,13-hexamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene (CID 71120007) is (5S)-3,5,7,7,12,13-hexamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene.
What is the SMILES notation for (5S)-3,5,7,7,12,13-hexamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene?
The canonical SMILES for (5S)-3,5,7,7,12,13-hexamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene is CC1C2C=CC3=C(C1C2C)N(C)C[C@@H](C)CC3(C)C.
What is the InChIKey of (5S)-3,5,7,7,12,13-hexamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene?
The InChIKey is SHHUPUDQVQDQFH-IKMFHRHGSA-N. The full InChI is InChI=1S/C18H29N/c1-11-9-18(4,5)15-8-7-14-12(2)16(13(14)3)17(15)19(6)10-11/h7-8,11-14,16H,9-10H2,1-6H3/t11-,12?,13?,14?,16?/m0/s1.
What are the key properties of (5S)-3,5,7,7,12,13-hexamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene?
(5S)-3,5,7,7,12,13-hexamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene has a molecular weight of 259.44 g/mol, XLogP of 4.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3,5,7,7,12,13-hexamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene is sourced from PubChem (CID 71120007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).