3-chloro-6-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine

C32H38ClN5O — CID 135986088

IUPAC3-chloro-6-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
SMILESClc1ccc2c(c1)N=C(N1CCN(Cc3ccc(OCCCN4CCCCC4)cc3)CC1)c1ccccc1N2
InChIInChI=1S/C32H38ClN5O/c33-26-11-14-30-31(23-26)35-32(28-7-2-3-8-29(28)34-30)38-20-18-37(19-21-38)24-25-9-12-27(13-10-25)39-22-6-17-36-15-4-1-5-16-36/h2-3,7-14,23,34H,1,4-6,15-22,24H2
InChIKeyCILDROBPHGWMGB-UHFFFAOYSA-N
MW544.14 g/mol
LogP6.55
Rot. Bonds7

About 3-chloro-6-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine

3-chloro-6-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine (PubChem CID 135986088) has the molecular formula C32H38ClN5O and a molecular weight of 544.14 g/mol. Its IUPAC name is 3-chloro-6-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name3-chloro-6-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
PubChem CID135986088
Molecular FormulaC32H38ClN5O
Molecular Weight544.14 g/mol
Exact Mass543.28
IUPAC Name3-chloro-6-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
SMILESClc1ccc2c(c1)N=C(N1CCN(Cc3ccc(OCCCN4CCCCC4)cc3)CC1)c1ccccc1N2
InChIInChI=1S/C32H38ClN5O/c33-26-11-14-30-31(23-26)35-32(28-7-2-3-8-29(28)34-30)38-20-18-37(19-21-38)24-25-9-12-27(13-10-25)39-22-6-17-36-15-4-1-5-16-36/h2-3,7-14,23,34H,1,4-6,15-22,24H2
InChIKeyCILDROBPHGWMGB-UHFFFAOYSA-N
XLogP6.55
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.14
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-chloro-6-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 3-chloro-6-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine (CID 135986088) is 3-chloro-6-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 3-chloro-6-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 3-chloro-6-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine is Clc1ccc2c(c1)N=C(N1CCN(Cc3ccc(OCCCN4CCCCC4)cc3)CC1)c1ccccc1N2.
What is the InChIKey of 3-chloro-6-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is CILDROBPHGWMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN5O/c33-26-11-14-30-31(23-26)35-32(28-7-2-3-8-29(28)34-30)38-20-18-37(19-21-38)24-25-9-12-27(13-10-25)39-22-6-17-36-15-4-1-5-16-36/h2-3,7-14,23,34H,1,4-6,15-22,24H2.
What are the key properties of 3-chloro-6-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
3-chloro-6-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 544.14 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 135986088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).