(2S)-1-[[3-chloro-4-[[1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C31H34ClN3O5 — CID 175153691

IUPAC(2S)-1-[[3-chloro-4-[[1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCC1(C)C(c2ccccc2)=CC=CC1(COc1ccc(CN2CCCC[C@H]2C(=O)O)cc1Cl)c1noc(CO)n1
InChIInChI=1S/C31H34ClN3O5/c1-30(2)23(22-9-4-3-5-10-22)11-8-15-31(30,29-33-27(19-36)40-34-29)20-39-26-14-13-21(17-24(26)32)18-35-16-7-6-12-25(35)28(37)38/h3-5,8-11,13-15,17,25,36H,6-7,12,16,18-20H2,1-2H3,(H,37,38)/t25-,31?/m0/s1
InChIKeyGOBZCKJCTDBKRW-ZGAORZAOSA-N
MW564.08 g/mol
LogP5.65
Rot. Bonds9

About (2S)-1-[[3-chloro-4-[[1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[3-chloro-4-[[1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 175153691) has the molecular formula C31H34ClN3O5 and a molecular weight of 564.08 g/mol. Its IUPAC name is (2S)-1-[[3-chloro-4-[[1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[3-chloro-4-[[1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID175153691
Molecular FormulaC31H34ClN3O5
Molecular Weight564.08 g/mol
Exact Mass563.22
IUPAC Name(2S)-1-[[3-chloro-4-[[1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCC1(C)C(c2ccccc2)=CC=CC1(COc1ccc(CN2CCCC[C@H]2C(=O)O)cc1Cl)c1noc(CO)n1
InChIInChI=1S/C31H34ClN3O5/c1-30(2)23(22-9-4-3-5-10-22)11-8-15-31(30,29-33-27(19-36)40-34-29)20-39-26-14-13-21(17-24(26)32)18-35-16-7-6-12-25(35)28(37)38/h3-5,8-11,13-15,17,25,36H,6-7,12,16,18-20H2,1-2H3,(H,37,38)/t25-,31?/m0/s1
InChIKeyGOBZCKJCTDBKRW-ZGAORZAOSA-N
XLogP5.65
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.08
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[[3-chloro-4-[[1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-chloro-4-[[1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[3-chloro-4-[[1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 175153691) is (2S)-1-[[3-chloro-4-[[1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[3-chloro-4-[[1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[3-chloro-4-[[1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is CC1(C)C(c2ccccc2)=CC=CC1(COc1ccc(CN2CCCC[C@H]2C(=O)O)cc1Cl)c1noc(CO)n1.
What is the InChIKey of (2S)-1-[[3-chloro-4-[[1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is GOBZCKJCTDBKRW-ZGAORZAOSA-N. The full InChI is InChI=1S/C31H34ClN3O5/c1-30(2)23(22-9-4-3-5-10-22)11-8-15-31(30,29-33-27(19-36)40-34-29)20-39-26-14-13-21(17-24(26)32)18-35-16-7-6-12-25(35)28(37)38/h3-5,8-11,13-15,17,25,36H,6-7,12,16,18-20H2,1-2H3,(H,37,38)/t25-,31?/m0/s1.
What are the key properties of (2S)-1-[[3-chloro-4-[[1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[3-chloro-4-[[1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 564.08 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-chloro-4-[[1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 175153691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).