4-[[4-[8-(2-piperazin-1-yl-4-pyridinyl)dibenzothiophen-2-yl]-2-pyridinyl]methyl]-2,3,6,7-tetrahydro-1H-azepine

C33H33N5S — CID 71043010

IUPAC4-[[4-[8-(2-piperazin-1-yl-4-pyridinyl)dibenzothiophen-2-yl]-2-pyridinyl]methyl]-2,3,6,7-tetrahydro-1H-azepine
SMILESC1=C(Cc2cc(-c3ccc4sc5ccc(-c6ccnc(N7CCNCC7)c6)cc5c4c3)ccn2)CCNCC1
InChIInChI=1S/C33H33N5S/c1-2-23(7-11-34-10-1)18-28-19-26(8-12-36-28)24-3-5-31-29(20-24)30-21-25(4-6-32(30)39-31)27-9-13-37-33(22-27)38-16-14-35-15-17-38/h2-6,8-9,12-13,19-22,34-35H,1,7,10-11,14-18H2
InChIKeyNLXSLXPLNODGIK-UHFFFAOYSA-N
MW531.73 g/mol
LogP6.44
Rot. Bonds5

About 4-[[4-[8-(2-piperazin-1-yl-4-pyridinyl)dibenzothiophen-2-yl]-2-pyridinyl]methyl]-2,3,6,7-tetrahydro-1H-azepine

4-[[4-[8-(2-piperazin-1-yl-4-pyridinyl)dibenzothiophen-2-yl]-2-pyridinyl]methyl]-2,3,6,7-tetrahydro-1H-azepine (PubChem CID 71043010) has the molecular formula C33H33N5S and a molecular weight of 531.73 g/mol. Its IUPAC name is 4-[[4-[8-(2-piperazin-1-yl-4-pyridinyl)dibenzothiophen-2-yl]-2-pyridinyl]methyl]-2,3,6,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name4-[[4-[8-(2-piperazin-1-yl-4-pyridinyl)dibenzothiophen-2-yl]-2-pyridinyl]methyl]-2,3,6,7-tetrahydro-1H-azepine
PubChem CID71043010
Molecular FormulaC33H33N5S
Molecular Weight531.73 g/mol
Exact Mass531.25
IUPAC Name4-[[4-[8-(2-piperazin-1-yl-4-pyridinyl)dibenzothiophen-2-yl]-2-pyridinyl]methyl]-2,3,6,7-tetrahydro-1H-azepine
SMILESC1=C(Cc2cc(-c3ccc4sc5ccc(-c6ccnc(N7CCNCC7)c6)cc5c4c3)ccn2)CCNCC1
InChIInChI=1S/C33H33N5S/c1-2-23(7-11-34-10-1)18-28-19-26(8-12-36-28)24-3-5-31-29(20-24)30-21-25(4-6-32(30)39-31)27-9-13-37-33(22-27)38-16-14-35-15-17-38/h2-6,8-9,12-13,19-22,34-35H,1,7,10-11,14-18H2
InChIKeyNLXSLXPLNODGIK-UHFFFAOYSA-N
XLogP6.44
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.73
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[8-(2-piperazin-1-yl-4-pyridinyl)dibenzothiophen-2-yl]-2-pyridinyl]methyl]-2,3,6,7-tetrahydro-1H-azepine?
The IUPAC name of 4-[[4-[8-(2-piperazin-1-yl-4-pyridinyl)dibenzothiophen-2-yl]-2-pyridinyl]methyl]-2,3,6,7-tetrahydro-1H-azepine (CID 71043010) is 4-[[4-[8-(2-piperazin-1-yl-4-pyridinyl)dibenzothiophen-2-yl]-2-pyridinyl]methyl]-2,3,6,7-tetrahydro-1H-azepine.
What is the SMILES notation for 4-[[4-[8-(2-piperazin-1-yl-4-pyridinyl)dibenzothiophen-2-yl]-2-pyridinyl]methyl]-2,3,6,7-tetrahydro-1H-azepine?
The canonical SMILES for 4-[[4-[8-(2-piperazin-1-yl-4-pyridinyl)dibenzothiophen-2-yl]-2-pyridinyl]methyl]-2,3,6,7-tetrahydro-1H-azepine is C1=C(Cc2cc(-c3ccc4sc5ccc(-c6ccnc(N7CCNCC7)c6)cc5c4c3)ccn2)CCNCC1.
What is the InChIKey of 4-[[4-[8-(2-piperazin-1-yl-4-pyridinyl)dibenzothiophen-2-yl]-2-pyridinyl]methyl]-2,3,6,7-tetrahydro-1H-azepine?
The InChIKey is NLXSLXPLNODGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5S/c1-2-23(7-11-34-10-1)18-28-19-26(8-12-36-28)24-3-5-31-29(20-24)30-21-25(4-6-32(30)39-31)27-9-13-37-33(22-27)38-16-14-35-15-17-38/h2-6,8-9,12-13,19-22,34-35H,1,7,10-11,14-18H2.
What are the key properties of 4-[[4-[8-(2-piperazin-1-yl-4-pyridinyl)dibenzothiophen-2-yl]-2-pyridinyl]methyl]-2,3,6,7-tetrahydro-1H-azepine?
4-[[4-[8-(2-piperazin-1-yl-4-pyridinyl)dibenzothiophen-2-yl]-2-pyridinyl]methyl]-2,3,6,7-tetrahydro-1H-azepine has a molecular weight of 531.73 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[8-(2-piperazin-1-yl-4-pyridinyl)dibenzothiophen-2-yl]-2-pyridinyl]methyl]-2,3,6,7-tetrahydro-1H-azepine is sourced from PubChem (CID 71043010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).