(E)-1-cyclobutyl-2-[(1S)-3-[2-oxo-2-(1,2,2-trimethyl-3H-cyclohepta[b]pyrrol-5-yl)ethyl]cyclohex-3-en-1-yl]but-2-en-1-one

C28H35NO2 — CID 146436393

IUPAC(E)-1-cyclobutyl-2-[(1S)-3-[2-oxo-2-(1,2,2-trimethyl-3H-cyclohepta[b]pyrrol-5-yl)ethyl]cyclohex-3-en-1-yl]but-2-en-1-one
SMILESC/C=C(/C(=O)C1CCC1)[C@H]1CCC=C(CC(=O)C2=CC3=C(C=C=C2)N(C)C(C)(C)C3)C1
InChIInChI=1S/C28H35NO2/c1-5-24(27(31)20-10-7-11-20)21-12-6-9-19(15-21)16-26(30)22-13-8-14-25-23(17-22)18-28(2,3)29(25)4/h5,9,13-14,17,20-21H,6-7,10-12,15-16,18H2,1-4H3/b24-5+/t21-/m0/s1
InChIKeyKJUJMAZNSLULKD-WCIWWMPCSA-N
MW417.59 g/mol
LogP6.01
Rot. Bonds6

About (E)-1-cyclobutyl-2-[(1S)-3-[2-oxo-2-(1,2,2-trimethyl-3H-cyclohepta[b]pyrrol-5-yl)ethyl]cyclohex-3-en-1-yl]but-2-en-1-one

(E)-1-cyclobutyl-2-[(1S)-3-[2-oxo-2-(1,2,2-trimethyl-3H-cyclohepta[b]pyrrol-5-yl)ethyl]cyclohex-3-en-1-yl]but-2-en-1-one (PubChem CID 146436393) has the molecular formula C28H35NO2 and a molecular weight of 417.59 g/mol. Its IUPAC name is (E)-1-cyclobutyl-2-[(1S)-3-[2-oxo-2-(1,2,2-trimethyl-3H-cyclohepta[b]pyrrol-5-yl)ethyl]cyclohex-3-en-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-cyclobutyl-2-[(1S)-3-[2-oxo-2-(1,2,2-trimethyl-3H-cyclohepta[b]pyrrol-5-yl)ethyl]cyclohex-3-en-1-yl]but-2-en-1-one
PubChem CID146436393
Molecular FormulaC28H35NO2
Molecular Weight417.59 g/mol
Exact Mass417.27
IUPAC Name(E)-1-cyclobutyl-2-[(1S)-3-[2-oxo-2-(1,2,2-trimethyl-3H-cyclohepta[b]pyrrol-5-yl)ethyl]cyclohex-3-en-1-yl]but-2-en-1-one
SMILESC/C=C(/C(=O)C1CCC1)[C@H]1CCC=C(CC(=O)C2=CC3=C(C=C=C2)N(C)C(C)(C)C3)C1
InChIInChI=1S/C28H35NO2/c1-5-24(27(31)20-10-7-11-20)21-12-6-9-19(15-21)16-26(30)22-13-8-14-25-23(17-22)18-28(2,3)29(25)4/h5,9,13-14,17,20-21H,6-7,10-12,15-16,18H2,1-4H3/b24-5+/t21-/m0/s1
InChIKeyKJUJMAZNSLULKD-WCIWWMPCSA-N
XLogP6.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-cyclobutyl-2-[(1S)-3-[2-oxo-2-(1,2,2-trimethyl-3H-cyclohepta[b]pyrrol-5-yl)ethyl]cyclohex-3-en-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-cyclobutyl-2-[(1S)-3-[2-oxo-2-(1,2,2-trimethyl-3H-cyclohepta[b]pyrrol-5-yl)ethyl]cyclohex-3-en-1-yl]but-2-en-1-one (CID 146436393) is (E)-1-cyclobutyl-2-[(1S)-3-[2-oxo-2-(1,2,2-trimethyl-3H-cyclohepta[b]pyrrol-5-yl)ethyl]cyclohex-3-en-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-cyclobutyl-2-[(1S)-3-[2-oxo-2-(1,2,2-trimethyl-3H-cyclohepta[b]pyrrol-5-yl)ethyl]cyclohex-3-en-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-cyclobutyl-2-[(1S)-3-[2-oxo-2-(1,2,2-trimethyl-3H-cyclohepta[b]pyrrol-5-yl)ethyl]cyclohex-3-en-1-yl]but-2-en-1-one is C/C=C(/C(=O)C1CCC1)[C@H]1CCC=C(CC(=O)C2=CC3=C(C=C=C2)N(C)C(C)(C)C3)C1.
What is the InChIKey of (E)-1-cyclobutyl-2-[(1S)-3-[2-oxo-2-(1,2,2-trimethyl-3H-cyclohepta[b]pyrrol-5-yl)ethyl]cyclohex-3-en-1-yl]but-2-en-1-one?
The InChIKey is KJUJMAZNSLULKD-WCIWWMPCSA-N. The full InChI is InChI=1S/C28H35NO2/c1-5-24(27(31)20-10-7-11-20)21-12-6-9-19(15-21)16-26(30)22-13-8-14-25-23(17-22)18-28(2,3)29(25)4/h5,9,13-14,17,20-21H,6-7,10-12,15-16,18H2,1-4H3/b24-5+/t21-/m0/s1.
What are the key properties of (E)-1-cyclobutyl-2-[(1S)-3-[2-oxo-2-(1,2,2-trimethyl-3H-cyclohepta[b]pyrrol-5-yl)ethyl]cyclohex-3-en-1-yl]but-2-en-1-one?
(E)-1-cyclobutyl-2-[(1S)-3-[2-oxo-2-(1,2,2-trimethyl-3H-cyclohepta[b]pyrrol-5-yl)ethyl]cyclohex-3-en-1-yl]but-2-en-1-one has a molecular weight of 417.59 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyclobutyl-2-[(1S)-3-[2-oxo-2-(1,2,2-trimethyl-3H-cyclohepta[b]pyrrol-5-yl)ethyl]cyclohex-3-en-1-yl]but-2-en-1-one is sourced from PubChem (CID 146436393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).