1,3,3,6,10-pentamethyl-8-(2,2,5-trimethyl-3H-pyrrol-4-ylidene)-2-azaspiro[4.5]deca-1,6,9-triene

C21H30N2 — CID 1263295

IUPAC1,3,3,6,10-pentamethyl-8-(2,2,5-trimethyl-3H-pyrrol-4-ylidene)-2-azaspiro[4.5]deca-1,6,9-triene
SMILESCC1=CC(=C2CC(C)(C)N=C2C)C=C(C)C12CC(C)(C)N=C2C
InChIInChI=1S/C21H30N2/c1-13-9-17(18-11-19(5,6)22-15(18)3)10-14(2)21(13)12-20(7,8)23-16(21)4/h9-10H,11-12H2,1-8H3/b18-17-
InChIKeyPKQMXMVSTGCYLQ-ZCXUNETKSA-N
MW310.49 g/mol
LogP5.46
Rot. Bonds

About 1,3,3,6,10-pentamethyl-8-(2,2,5-trimethyl-3H-pyrrol-4-ylidene)-2-azaspiro[4.5]deca-1,6,9-triene

1,3,3,6,10-pentamethyl-8-(2,2,5-trimethyl-3H-pyrrol-4-ylidene)-2-azaspiro[4.5]deca-1,6,9-triene (PubChem CID 1263295) has the molecular formula C21H30N2 and a molecular weight of 310.49 g/mol. Its IUPAC name is 1,3,3,6,10-pentamethyl-8-(2,2,5-trimethyl-3H-pyrrol-4-ylidene)-2-azaspiro[4.5]deca-1,6,9-triene.

Molecular Properties

Compound Name1,3,3,6,10-pentamethyl-8-(2,2,5-trimethyl-3H-pyrrol-4-ylidene)-2-azaspiro[4.5]deca-1,6,9-triene
PubChem CID1263295
Molecular FormulaC21H30N2
Molecular Weight310.49 g/mol
Exact Mass310.24
IUPAC Name1,3,3,6,10-pentamethyl-8-(2,2,5-trimethyl-3H-pyrrol-4-ylidene)-2-azaspiro[4.5]deca-1,6,9-triene
SMILESCC1=CC(=C2CC(C)(C)N=C2C)C=C(C)C12CC(C)(C)N=C2C
InChIInChI=1S/C21H30N2/c1-13-9-17(18-11-19(5,6)22-15(18)3)10-14(2)21(13)12-20(7,8)23-16(21)4/h9-10H,11-12H2,1-8H3/b18-17-
InChIKeyPKQMXMVSTGCYLQ-ZCXUNETKSA-N
XLogP5.46
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.49
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,3,6,10-pentamethyl-8-(2,2,5-trimethyl-3H-pyrrol-4-ylidene)-2-azaspiro[4.5]deca-1,6,9-triene?
The IUPAC name of 1,3,3,6,10-pentamethyl-8-(2,2,5-trimethyl-3H-pyrrol-4-ylidene)-2-azaspiro[4.5]deca-1,6,9-triene (CID 1263295) is 1,3,3,6,10-pentamethyl-8-(2,2,5-trimethyl-3H-pyrrol-4-ylidene)-2-azaspiro[4.5]deca-1,6,9-triene.
What is the SMILES notation for 1,3,3,6,10-pentamethyl-8-(2,2,5-trimethyl-3H-pyrrol-4-ylidene)-2-azaspiro[4.5]deca-1,6,9-triene?
The canonical SMILES for 1,3,3,6,10-pentamethyl-8-(2,2,5-trimethyl-3H-pyrrol-4-ylidene)-2-azaspiro[4.5]deca-1,6,9-triene is CC1=CC(=C2CC(C)(C)N=C2C)C=C(C)C12CC(C)(C)N=C2C.
What is the InChIKey of 1,3,3,6,10-pentamethyl-8-(2,2,5-trimethyl-3H-pyrrol-4-ylidene)-2-azaspiro[4.5]deca-1,6,9-triene?
The InChIKey is PKQMXMVSTGCYLQ-ZCXUNETKSA-N. The full InChI is InChI=1S/C21H30N2/c1-13-9-17(18-11-19(5,6)22-15(18)3)10-14(2)21(13)12-20(7,8)23-16(21)4/h9-10H,11-12H2,1-8H3/b18-17-.
What are the key properties of 1,3,3,6,10-pentamethyl-8-(2,2,5-trimethyl-3H-pyrrol-4-ylidene)-2-azaspiro[4.5]deca-1,6,9-triene?
1,3,3,6,10-pentamethyl-8-(2,2,5-trimethyl-3H-pyrrol-4-ylidene)-2-azaspiro[4.5]deca-1,6,9-triene has a molecular weight of 310.49 g/mol, XLogP of 5.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,6,10-pentamethyl-8-(2,2,5-trimethyl-3H-pyrrol-4-ylidene)-2-azaspiro[4.5]deca-1,6,9-triene is sourced from PubChem (CID 1263295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).