N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]propanamide

C27H34N4O3 — CID 155551903

IUPACN-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]propanamide
SMILESCCC(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1
InChIInChI=1S/C27H34N4O3/c1-2-25(32)28-16-8-7-9-20-14-17-30(18-15-20)19-26(33)31-23-12-5-3-10-21(23)27(34)29-22-11-4-6-13-24(22)31/h3-6,10-13,20H,2,7-9,14-19H2,1H3,(H,28,32)(H,29,34)
InChIKeyIPLIHQYXUBQWIR-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.33
Rot. Bonds8

About N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]propanamide

N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]propanamide (PubChem CID 155551903) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]propanamide.

Molecular Properties

Compound NameN-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]propanamide
PubChem CID155551903
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC NameN-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]propanamide
SMILESCCC(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1
InChIInChI=1S/C27H34N4O3/c1-2-25(32)28-16-8-7-9-20-14-17-30(18-15-20)19-26(33)31-23-12-5-3-10-21(23)27(34)29-22-11-4-6-13-24(22)31/h3-6,10-13,20H,2,7-9,14-19H2,1H3,(H,28,32)(H,29,34)
InChIKeyIPLIHQYXUBQWIR-UHFFFAOYSA-N
XLogP4.33
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]propanamide?
The IUPAC name of N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]propanamide (CID 155551903) is N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]propanamide.
What is the SMILES notation for N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]propanamide?
The canonical SMILES for N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]propanamide is CCC(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.
What is the InChIKey of N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]propanamide?
The InChIKey is IPLIHQYXUBQWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-2-25(32)28-16-8-7-9-20-14-17-30(18-15-20)19-26(33)31-23-12-5-3-10-21(23)27(34)29-22-11-4-6-13-24(22)31/h3-6,10-13,20H,2,7-9,14-19H2,1H3,(H,28,32)(H,29,34).
What are the key properties of N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]propanamide?
N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]propanamide has a molecular weight of 462.59 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]propanamide is sourced from PubChem (CID 155551903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).