3-[(1E)-1-(6-iminocyclohexa-2,4-dien-1-ylidene)-2-methylpropyl]-3-azatetracyclo[8.4.0.01,5.05,10]tetradecane-2,4-dione

C23H28N2O2 — CID 177145005

IUPAC3-[(1E)-1-(6-iminocyclohexa-2,4-dien-1-ylidene)-2-methylpropyl]-3-azatetracyclo[8.4.0.01,5.05,10]tetradecane-2,4-dione
SMILES[H]/N=C1\C=CC=C\C1=C(\C(C)C)N1C(=O)C23CCCCC24CCCCC43C1=O
InChIInChI=1S/C23H28N2O2/c1-15(2)18(16-9-3-4-10-17(16)24)25-19(26)22-13-7-5-11-21(22)12-6-8-14-23(21,22)20(25)27/h3-4,9-10,15,24H,5-8,11-14H2,1-2H3/b18-16+,24-17+
InChIKeyLDWZQDQOCSUSRO-QYOURPMQSA-N
MW364.49 g/mol
LogP4.53
Rot. Bonds2

About 3-[(1E)-1-(6-iminocyclohexa-2,4-dien-1-ylidene)-2-methylpropyl]-3-azatetracyclo[8.4.0.01,5.05,10]tetradecane-2,4-dione

3-[(1E)-1-(6-iminocyclohexa-2,4-dien-1-ylidene)-2-methylpropyl]-3-azatetracyclo[8.4.0.01,5.05,10]tetradecane-2,4-dione (PubChem CID 177145005) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 3-[(1E)-1-(6-iminocyclohexa-2,4-dien-1-ylidene)-2-methylpropyl]-3-azatetracyclo[8.4.0.01,5.05,10]tetradecane-2,4-dione.

Molecular Properties

Compound Name3-[(1E)-1-(6-iminocyclohexa-2,4-dien-1-ylidene)-2-methylpropyl]-3-azatetracyclo[8.4.0.01,5.05,10]tetradecane-2,4-dione
PubChem CID177145005
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name3-[(1E)-1-(6-iminocyclohexa-2,4-dien-1-ylidene)-2-methylpropyl]-3-azatetracyclo[8.4.0.01,5.05,10]tetradecane-2,4-dione
SMILES[H]/N=C1\C=CC=C\C1=C(\C(C)C)N1C(=O)C23CCCCC24CCCCC43C1=O
InChIInChI=1S/C23H28N2O2/c1-15(2)18(16-9-3-4-10-17(16)24)25-19(26)22-13-7-5-11-21(22)12-6-8-14-23(21,22)20(25)27/h3-4,9-10,15,24H,5-8,11-14H2,1-2H3/b18-16+,24-17+
InChIKeyLDWZQDQOCSUSRO-QYOURPMQSA-N
XLogP4.53
TPSA61.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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CID 89086016
6-benzhydrylidenecyclohexa-2,4-dien-1-imine
CID 135032177
(6Z)-6-[(ethylideneamino)methylidene]cyclohexa-2,4-dien-1-imine
CID 145330530
1-(5-imino-2H-pyrrol-1-yl)ethanone
CID 45087184
(6-imino-1-methylcyclohexa-2,4-dien-1-yl)azanium
CID 142810852
cyclohexa-3,5-diene-1,2-diimine;(1E,3Z,5Z)-hepta-1,3,5-trien-1-amine
CID 143547651
4-imino-1,6-di(propan-2-yl)-1,3-diazaspiro[4.5]decan-2-one
CID 138391382
6,6-difluoro-1-(2-methylpropanimidoyl)piperidin-2-imine
CID 155700756
3-[[1-(hydroxymethyl)cyclopentyl]amino]-1-propan-2-ylpyrazin-2-one
CID 55155845
1-[(1-hydroxycycloheptyl)methyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione
CID 65122171
(2R)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoic acid
CID 51664154
3-[[1-(dimethylamino)cyclopentyl]methylamino]-1-propan-2-ylpyrazin-2-one
CID 83113978

Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-1-(6-iminocyclohexa-2,4-dien-1-ylidene)-2-methylpropyl]-3-azatetracyclo[8.4.0.01,5.05,10]tetradecane-2,4-dione?
The IUPAC name of 3-[(1E)-1-(6-iminocyclohexa-2,4-dien-1-ylidene)-2-methylpropyl]-3-azatetracyclo[8.4.0.01,5.05,10]tetradecane-2,4-dione (CID 177145005) is 3-[(1E)-1-(6-iminocyclohexa-2,4-dien-1-ylidene)-2-methylpropyl]-3-azatetracyclo[8.4.0.01,5.05,10]tetradecane-2,4-dione.
What is the SMILES notation for 3-[(1E)-1-(6-iminocyclohexa-2,4-dien-1-ylidene)-2-methylpropyl]-3-azatetracyclo[8.4.0.01,5.05,10]tetradecane-2,4-dione?
The canonical SMILES for 3-[(1E)-1-(6-iminocyclohexa-2,4-dien-1-ylidene)-2-methylpropyl]-3-azatetracyclo[8.4.0.01,5.05,10]tetradecane-2,4-dione is [H]/N=C1\C=CC=C\C1=C(\C(C)C)N1C(=O)C23CCCCC24CCCCC43C1=O.
What is the InChIKey of 3-[(1E)-1-(6-iminocyclohexa-2,4-dien-1-ylidene)-2-methylpropyl]-3-azatetracyclo[8.4.0.01,5.05,10]tetradecane-2,4-dione?
The InChIKey is LDWZQDQOCSUSRO-QYOURPMQSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-15(2)18(16-9-3-4-10-17(16)24)25-19(26)22-13-7-5-11-21(22)12-6-8-14-23(21,22)20(25)27/h3-4,9-10,15,24H,5-8,11-14H2,1-2H3/b18-16+,24-17+.
What are the key properties of 3-[(1E)-1-(6-iminocyclohexa-2,4-dien-1-ylidene)-2-methylpropyl]-3-azatetracyclo[8.4.0.01,5.05,10]tetradecane-2,4-dione?
3-[(1E)-1-(6-iminocyclohexa-2,4-dien-1-ylidene)-2-methylpropyl]-3-azatetracyclo[8.4.0.01,5.05,10]tetradecane-2,4-dione has a molecular weight of 364.49 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E)-1-(6-iminocyclohexa-2,4-dien-1-ylidene)-2-methylpropyl]-3-azatetracyclo[8.4.0.01,5.05,10]tetradecane-2,4-dione is sourced from PubChem (CID 177145005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).