(3R)-1-[3-(6H-benzo[c][1,5]benzodithiepin-6-yl)propyl]piperidine-3-carboxylic acid

C22H25NO2S2 — CID 70143031

IUPAC(3R)-1-[3-(6H-benzo[c][1,5]benzodithiepin-6-yl)propyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CCCC2Sc3ccccc3Sc3ccccc32)C1
InChIInChI=1S/C22H25NO2S2/c24-22(25)16-7-5-13-23(15-16)14-6-12-19-17-8-1-2-9-18(17)26-20-10-3-4-11-21(20)27-19/h1-4,8-11,16,19H,5-7,12-15H2,(H,24,25)/t16-,19?/m1/s1
InChIKeyRWDAIUQTADNLLA-VTBWFHPJSA-N
MW399.58 g/mol
LogP5.56
Rot. Bonds5

About (3R)-1-[3-(6H-benzo[c][1,5]benzodithiepin-6-yl)propyl]piperidine-3-carboxylic acid

(3R)-1-[3-(6H-benzo[c][1,5]benzodithiepin-6-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 70143031) has the molecular formula C22H25NO2S2 and a molecular weight of 399.58 g/mol. Its IUPAC name is (3R)-1-[3-(6H-benzo[c][1,5]benzodithiepin-6-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[3-(6H-benzo[c][1,5]benzodithiepin-6-yl)propyl]piperidine-3-carboxylic acid
PubChem CID70143031
Molecular FormulaC22H25NO2S2
Molecular Weight399.58 g/mol
Exact Mass399.13
IUPAC Name(3R)-1-[3-(6H-benzo[c][1,5]benzodithiepin-6-yl)propyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CCCC2Sc3ccccc3Sc3ccccc32)C1
InChIInChI=1S/C22H25NO2S2/c24-22(25)16-7-5-13-23(15-16)14-6-12-19-17-8-1-2-9-18(17)26-20-10-3-4-11-21(20)27-19/h1-4,8-11,16,19H,5-7,12-15H2,(H,24,25)/t16-,19?/m1/s1
InChIKeyRWDAIUQTADNLLA-VTBWFHPJSA-N
XLogP5.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-(6H-benzo[c][1,5]benzodithiepin-6-yl)propyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[3-(6H-benzo[c][1,5]benzodithiepin-6-yl)propyl]piperidine-3-carboxylic acid (CID 70143031) is (3R)-1-[3-(6H-benzo[c][1,5]benzodithiepin-6-yl)propyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[3-(6H-benzo[c][1,5]benzodithiepin-6-yl)propyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[3-(6H-benzo[c][1,5]benzodithiepin-6-yl)propyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(CCCC2Sc3ccccc3Sc3ccccc32)C1.
What is the InChIKey of (3R)-1-[3-(6H-benzo[c][1,5]benzodithiepin-6-yl)propyl]piperidine-3-carboxylic acid?
The InChIKey is RWDAIUQTADNLLA-VTBWFHPJSA-N. The full InChI is InChI=1S/C22H25NO2S2/c24-22(25)16-7-5-13-23(15-16)14-6-12-19-17-8-1-2-9-18(17)26-20-10-3-4-11-21(20)27-19/h1-4,8-11,16,19H,5-7,12-15H2,(H,24,25)/t16-,19?/m1/s1.
What are the key properties of (3R)-1-[3-(6H-benzo[c][1,5]benzodithiepin-6-yl)propyl]piperidine-3-carboxylic acid?
(3R)-1-[3-(6H-benzo[c][1,5]benzodithiepin-6-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 399.58 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-(6H-benzo[c][1,5]benzodithiepin-6-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70143031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).