sodium 11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate

C29H30NNaO3S — CID 23666701

IUPACsodium 11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
SMILESO=C([O-])c1ccc2c(c1)C(SCCN1CCC(Cc3ccccc3)CC1)c1ccccc1CO2.[Na+]
InChIInChI=1S/C29H31NO3S.Na/c31-29(32)23-10-11-27-26(19-23)28(25-9-5-4-8-24(25)20-33-27)34-17-16-30-14-12-22(13-15-30)18-21-6-2-1-3-7-21;/h1-11,19,22,28H,12-18,20H2,(H,31,32);/q;+1/p-1
InChIKeyFOJFFNXERATJEW-UHFFFAOYSA-M
MW495.62 g/mol
LogP1.72
Rot. Bonds7

About sodium 11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate

sodium 11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate (PubChem CID 23666701) has the molecular formula C29H30NNaO3S and a molecular weight of 495.62 g/mol. Its IUPAC name is sodium 11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate.

Molecular Properties

Compound Namesodium 11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
PubChem CID23666701
Molecular FormulaC29H30NNaO3S
Molecular Weight495.62 g/mol
Exact Mass495.18
IUPAC Namesodium 11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
SMILESO=C([O-])c1ccc2c(c1)C(SCCN1CCC(Cc3ccccc3)CC1)c1ccccc1CO2.[Na+]
InChIInChI=1S/C29H31NO3S.Na/c31-29(32)23-10-11-27-26(19-23)28(25-9-5-4-8-24(25)20-33-27)34-17-16-30-14-12-22(13-15-30)18-21-6-2-1-3-7-21;/h1-11,19,22,28H,12-18,20H2,(H,31,32);/q;+1/p-1
InChIKeyFOJFFNXERATJEW-UHFFFAOYSA-M
XLogP1.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze sodium 11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate with MolForge

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Related Compounds

{11-[2-(4-Benzyl-piperidin-1-yl)-ethylidene]-6,11-dihydro-dibenzo[b,e]oxepin-2-yl}-acetic acid
CID 9937936
11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
CID 9980189
11-[2-(4-Phenyl-piperidin-1-yl)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10049865
2-{11-[2-(4-Benzyl-piperidin-1-yl)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepin-2-yl}-2-methyl-propionic acid
CID 10075223
11-[2-(4-Benzyl-piperazin-1-yl)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10344845
11-(2-Benzoylamino-ethylsulfanyl)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10364780
11-(2-Benzyloxycarbonylamino-ethylsulfanyl)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10366462
11-[2-(Dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
CID 10382839
11-[2-(4-Phenyl-piperazin-1-yl)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10411944
{11-[2-(4-Benzyl-piperidin-1-yl)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepin-2-yl}-acetic acid
CID 10458170
11-Benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
CID 10473838
11-(4-Dimethylamino-butylidene)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 15749430

Frequently Asked Questions

What is the IUPAC name of sodium 11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The IUPAC name of sodium 11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate (CID 23666701) is sodium 11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate.
What is the SMILES notation for sodium 11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The canonical SMILES for sodium 11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate is O=C([O-])c1ccc2c(c1)C(SCCN1CCC(Cc3ccccc3)CC1)c1ccccc1CO2.[Na+].
What is the InChIKey of sodium 11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The InChIKey is FOJFFNXERATJEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H31NO3S.Na/c31-29(32)23-10-11-27-26(19-23)28(25-9-5-4-8-24(25)20-33-27)34-17-16-30-14-12-22(13-15-30)18-21-6-2-1-3-7-21;/h1-11,19,22,28H,12-18,20H2,(H,31,32);/q;+1/p-1.
What are the key properties of sodium 11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
sodium 11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate has a molecular weight of 495.62 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate is sourced from PubChem (CID 23666701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).