4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-4-oxobutanamide

C29H38N2O4 — CID 174249183

IUPAC4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-4-oxobutanamide
SMILESCOC(C)(C)CCOC(C)(C)CNC(=O)CCC(=O)N1Cc2ccccc2/C=C\c2ccccc21
InChIInChI=1S/C29H38N2O4/c1-28(2,34-5)18-19-35-29(3,4)21-30-26(32)16-17-27(33)31-20-24-12-7-6-10-22(24)14-15-23-11-8-9-13-25(23)31/h6-15H,16-21H2,1-5H3,(H,30,32)/b15-14-
InChIKeyWTLQATAOYLESGA-PFONDFGASA-N
MW478.63 g/mol
LogP5.21
Rot. Bonds10

About 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-4-oxobutanamide

4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-4-oxobutanamide (PubChem CID 174249183) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-4-oxobutanamide
PubChem CID174249183
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Name4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-4-oxobutanamide
SMILESCOC(C)(C)CCOC(C)(C)CNC(=O)CCC(=O)N1Cc2ccccc2/C=C\c2ccccc21
InChIInChI=1S/C29H38N2O4/c1-28(2,34-5)18-19-35-29(3,4)21-30-26(32)16-17-27(33)31-20-24-12-7-6-10-22(24)14-15-23-11-8-9-13-25(23)31/h6-15H,16-21H2,1-5H3,(H,30,32)/b15-14-
InChIKeyWTLQATAOYLESGA-PFONDFGASA-N
XLogP5.21
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]-3-methylbutoxy]-4-methylpentanoate
CID 171849267
[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-[(2S)-1-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonylamino]-1-oxohexan-2-yl]carbamate
CID 170972296
methyl N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamate
CID 166973642
4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide
CID 155223537
(2,3,5,6-tetrafluorophenyl) 3-[4-[4-[[5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoate
CID 171560844
2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]acetic acid
CID 163632869
N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-5-oxohexanamide
CID 130283966
5-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentanoic acid
CID 167035217
4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxo-N-(1-oxopropan-2-yl)butanamide
CID 142450263
6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-(2-methylpropyl)-6-oxohexanamide
CID 170972321
N-[3-(6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-2,2,2-trifluoroacetamide
CID 171338263
iodo 5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoate
CID 135226666

Frequently Asked Questions

What is the IUPAC name of 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-4-oxobutanamide?
The IUPAC name of 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-4-oxobutanamide (CID 174249183) is 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-4-oxobutanamide.
What is the SMILES notation for 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-4-oxobutanamide?
The canonical SMILES for 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-4-oxobutanamide is COC(C)(C)CCOC(C)(C)CNC(=O)CCC(=O)N1Cc2ccccc2/C=C\c2ccccc21.
What is the InChIKey of 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-4-oxobutanamide?
The InChIKey is WTLQATAOYLESGA-PFONDFGASA-N. The full InChI is InChI=1S/C29H38N2O4/c1-28(2,34-5)18-19-35-29(3,4)21-30-26(32)16-17-27(33)31-20-24-12-7-6-10-22(24)14-15-23-11-8-9-13-25(23)31/h6-15H,16-21H2,1-5H3,(H,30,32)/b15-14-.
What are the key properties of 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-4-oxobutanamide?
4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-4-oxobutanamide has a molecular weight of 478.63 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-4-oxobutanamide is sourced from PubChem (CID 174249183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).