(2S,3aR,7aR)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C20H26ClN3O3 — CID 125152712

IUPAC(2S,3aR,7aR)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)C1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C20H26ClN3O3/c21-15-5-6-18(22-12-15)23-9-7-13(8-10-23)19(25)24-16-4-2-1-3-14(16)11-17(24)20(26)27/h5-6,12-14,16-17H,1-4,7-11H2,(H,26,27)/t14-,16-,17+/m1/s1
InChIKeyPZQVNJKYVWKTNM-OIISXLGYSA-N
MW391.90 g/mol
LogP3.20
Rot. Bonds3

About (2S,3aR,7aR)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aR)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125152712) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is (2S,3aR,7aR)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aR)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125152712
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Name(2S,3aR,7aR)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)C1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C20H26ClN3O3/c21-15-5-6-18(22-12-15)23-9-7-13(8-10-23)19(25)24-16-4-2-1-3-14(16)11-17(24)20(26)27/h5-6,12-14,16-17H,1-4,7-11H2,(H,26,27)/t14-,16-,17+/m1/s1
InChIKeyPZQVNJKYVWKTNM-OIISXLGYSA-N
XLogP3.20
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3aR,7aR)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]piperidine-2-carboxylic acid
CID 97317775
1-(5-chloro-2-pyridinyl)piperidine-4-carboxylic acid
CID 16787048
(2S,3aS,7aS)-1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 100837306
(2S,3aR,7aS)-1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 100837307
(2S,3aR,7aS)-1-(1-acetylpiperidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124681604
(3S)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703193
(3R)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148072
(2S,3aS,7aR)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125131830
3-[(2S)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]piperidin-2-yl]propanoic acid
CID 124705270
(2S,3aS,7aR)-1-(oxane-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124917855
[1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 166602453
N-[(4-chlorophenyl)methyl]-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 39705993

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aR)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125152712) is (2S,3aR,7aR)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aR)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aR)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)C1CCN(c2ccc(Cl)cn2)CC1.
What is the InChIKey of (2S,3aR,7aR)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is PZQVNJKYVWKTNM-OIISXLGYSA-N. The full InChI is InChI=1S/C20H26ClN3O3/c21-15-5-6-18(22-12-15)23-9-7-13(8-10-23)19(25)24-16-4-2-1-3-14(16)11-17(24)20(26)27/h5-6,12-14,16-17H,1-4,7-11H2,(H,26,27)/t14-,16-,17+/m1/s1.
What are the key properties of (2S,3aR,7aR)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aR)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 391.90 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125152712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).