[4-[(1E,3Z)-1-(2-methylimino-4-propa-1,2-dienyl-1,3-dihydroazepin-7-yl)penta-1,3-dien-2-yl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone

C26H31N3O — CID 176539643

IUPAC[4-[(1E,3Z)-1-(2-methylimino-4-propa-1,2-dienyl-1,3-dihydroazepin-7-yl)penta-1,3-dien-2-yl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone
SMILESC=C=CC1=CC=C(/C=C(\C=C/C)C2C=CC(C(=O)N3CCCC3)=CC2)N/C(=N/C)C1
InChIInChI=1S/C26H31N3O/c1-4-8-20-10-15-24(28-25(18-20)27-3)19-23(9-5-2)21-11-13-22(14-12-21)26(30)29-16-6-7-17-29/h5,8-11,13-15,19,21H,1,6-7,12,16-18H2,2-3H3,(H,27,28)/b9-5-,23-19+
InChIKeyGZFHPLAOOPAIAP-NIEVRLAOSA-N
MW401.55 g/mol
LogP4.79
Rot. Bonds5

About [4-[(1E,3Z)-1-(2-methylimino-4-propa-1,2-dienyl-1,3-dihydroazepin-7-yl)penta-1,3-dien-2-yl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone

[4-[(1E,3Z)-1-(2-methylimino-4-propa-1,2-dienyl-1,3-dihydroazepin-7-yl)penta-1,3-dien-2-yl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 176539643) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is [4-[(1E,3Z)-1-(2-methylimino-4-propa-1,2-dienyl-1,3-dihydroazepin-7-yl)penta-1,3-dien-2-yl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(1E,3Z)-1-(2-methylimino-4-propa-1,2-dienyl-1,3-dihydroazepin-7-yl)penta-1,3-dien-2-yl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID176539643
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name[4-[(1E,3Z)-1-(2-methylimino-4-propa-1,2-dienyl-1,3-dihydroazepin-7-yl)penta-1,3-dien-2-yl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone
SMILESC=C=CC1=CC=C(/C=C(\C=C/C)C2C=CC(C(=O)N3CCCC3)=CC2)N/C(=N/C)C1
InChIInChI=1S/C26H31N3O/c1-4-8-20-10-15-24(28-25(18-20)27-3)19-23(9-5-2)21-11-13-22(14-12-21)26(30)29-16-6-7-17-29/h5,8-11,13-15,19,21H,1,6-7,12,16-18H2,2-3H3,(H,27,28)/b9-5-,23-19+
InChIKeyGZFHPLAOOPAIAP-NIEVRLAOSA-N
XLogP4.79
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(1E,3Z)-1-(2-methylimino-4-propa-1,2-dienyl-1,3-dihydroazepin-7-yl)penta-1,3-dien-2-yl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[(1E,3Z)-1-(2-methylimino-4-propa-1,2-dienyl-1,3-dihydroazepin-7-yl)penta-1,3-dien-2-yl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone (CID 176539643) is [4-[(1E,3Z)-1-(2-methylimino-4-propa-1,2-dienyl-1,3-dihydroazepin-7-yl)penta-1,3-dien-2-yl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[(1E,3Z)-1-(2-methylimino-4-propa-1,2-dienyl-1,3-dihydroazepin-7-yl)penta-1,3-dien-2-yl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[(1E,3Z)-1-(2-methylimino-4-propa-1,2-dienyl-1,3-dihydroazepin-7-yl)penta-1,3-dien-2-yl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone is C=C=CC1=CC=C(/C=C(\C=C/C)C2C=CC(C(=O)N3CCCC3)=CC2)N/C(=N/C)C1.
What is the InChIKey of [4-[(1E,3Z)-1-(2-methylimino-4-propa-1,2-dienyl-1,3-dihydroazepin-7-yl)penta-1,3-dien-2-yl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is GZFHPLAOOPAIAP-NIEVRLAOSA-N. The full InChI is InChI=1S/C26H31N3O/c1-4-8-20-10-15-24(28-25(18-20)27-3)19-23(9-5-2)21-11-13-22(14-12-21)26(30)29-16-6-7-17-29/h5,8-11,13-15,19,21H,1,6-7,12,16-18H2,2-3H3,(H,27,28)/b9-5-,23-19+.
What are the key properties of [4-[(1E,3Z)-1-(2-methylimino-4-propa-1,2-dienyl-1,3-dihydroazepin-7-yl)penta-1,3-dien-2-yl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone?
[4-[(1E,3Z)-1-(2-methylimino-4-propa-1,2-dienyl-1,3-dihydroazepin-7-yl)penta-1,3-dien-2-yl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 401.55 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,3Z)-1-(2-methylimino-4-propa-1,2-dienyl-1,3-dihydroazepin-7-yl)penta-1,3-dien-2-yl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 176539643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).