3-[4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]piperidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

C27H29N3O2 — CID 163281887

IUPAC3-[4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]piperidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESC=C/C(=C\C=C/C)CC1CCN(C(=O)c2ccc3c(c2)NC(=O)c2ccccc2N3)CC1
InChIInChI=1S/C27H29N3O2/c1-3-5-8-19(4-2)17-20-13-15-30(16-14-20)27(32)21-11-12-24-25(18-21)29-26(31)22-9-6-7-10-23(22)28-24/h3-12,18,20,28H,2,13-17H2,1H3,(H,29,31)/b5-3-,19-8+
InChIKeyPNKUMDCPUYDBFA-UKCKHMCNSA-N
MW427.55 g/mol
LogP5.93
Rot. Bonds5

About 3-[4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]piperidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

3-[4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]piperidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 163281887) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 3-[4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]piperidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name3-[4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]piperidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID163281887
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name3-[4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]piperidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESC=C/C(=C\C=C/C)CC1CCN(C(=O)c2ccc3c(c2)NC(=O)c2ccccc2N3)CC1
InChIInChI=1S/C27H29N3O2/c1-3-5-8-19(4-2)17-20-13-15-30(16-14-20)27(32)21-11-12-24-25(18-21)29-26(31)22-9-6-7-10-23(22)28-24/h3-12,18,20,28H,2,13-17H2,1H3,(H,29,31)/b5-3-,19-8+
InChIKeyPNKUMDCPUYDBFA-UKCKHMCNSA-N
XLogP5.93
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-(4-benzylpiperidine-1-carbonyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane
CID 163281888
ethyl (3R)-1-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carbonyl)piperidine-3-carboxylate
CID 124844178
3-(4-benzylpiperidine-1-carbonyl)-5-bromo-11H-benzo[b][1,4]benzodiazepin-6-one
CID 169097564
N-[2-[3-[4-(dimethylamino)piperidine-1-carbonyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]phenyl]-N-methylmethanesulfonamide
CID 66980717
[3-(4-benzylpiperidine-1-carbonyl)-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl]methyl dihydrogen phosphate
CID 163281892
N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 3616347
6-(4-benzylpiperidine-1-carbonyl)-2-[(3,4-dimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4155224
5-(4-benzylpiperidine-1-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 110692348
methyl 2-[1-[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]piperidin-4-yl]acetate
CID 71829679
N-[2-methoxy-2-(2-methylcyclopropyl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 143460228
ethyl 1-[(2Z)-2-benzylidene-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate
CID 6257314
(4-benzylpiperidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 78791820

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]piperidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 3-[4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]piperidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 163281887) is 3-[4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]piperidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 3-[4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]piperidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 3-[4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]piperidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is C=C/C(=C\C=C/C)CC1CCN(C(=O)c2ccc3c(c2)NC(=O)c2ccccc2N3)CC1.
What is the InChIKey of 3-[4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]piperidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is PNKUMDCPUYDBFA-UKCKHMCNSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-3-5-8-19(4-2)17-20-13-15-30(16-14-20)27(32)21-11-12-24-25(18-21)29-26(31)22-9-6-7-10-23(22)28-24/h3-12,18,20,28H,2,13-17H2,1H3,(H,29,31)/b5-3-,19-8+.
What are the key properties of 3-[4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]piperidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
3-[4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]piperidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 427.55 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]piperidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 163281887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).