methyl (2S,3aR,6R,7aR)-6-hydroxy-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C16H22N2O3 — CID 53491400

IUPACmethyl (2S,3aR,6R,7aR)-6-hydroxy-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CC[C@@H](O)C[C@H]2N1Cc1ccncc1
InChIInChI=1S/C16H22N2O3/c1-21-16(20)15-8-12-2-3-13(19)9-14(12)18(15)10-11-4-6-17-7-5-11/h4-7,12-15,19H,2-3,8-10H2,1H3/t12-,13-,14-,15+/m1/s1
InChIKeyBDTDUXJEWCNKAB-TUVASFSCSA-N
MW290.36 g/mol
LogP1.36
Rot. Bonds3

About methyl (2S,3aR,6R,7aR)-6-hydroxy-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aR,6R,7aR)-6-hydroxy-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 53491400) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl (2S,3aR,6R,7aR)-6-hydroxy-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,6R,7aR)-6-hydroxy-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID53491400
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl (2S,3aR,6R,7aR)-6-hydroxy-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CC[C@@H](O)C[C@H]2N1Cc1ccncc1
InChIInChI=1S/C16H22N2O3/c1-21-16(20)15-8-12-2-3-13(19)9-14(12)18(15)10-11-4-6-17-7-5-11/h4-7,12-15,19H,2-3,8-10H2,1H3/t12-,13-,14-,15+/m1/s1
InChIKeyBDTDUXJEWCNKAB-TUVASFSCSA-N
XLogP1.36
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3aR,6R,7aR)-6-hydroxy-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3aR,7aR)-1-(2-pyridin-4-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124793095
methyl (2S,3aR,6R,7aR)-1-[(2,5-difluorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 53491406
methyl (2R)-1-(pyridin-4-ylmethyl)piperidine-2-carboxylate
CID 115371320
methyl (2S,3aS,7aR)-1-[2-oxo-2-(pyridin-4-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124726790
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
1-O-tert-butyl 2-O-methyl (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 11460758
3-[(2-methoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid
CID 122028438
methyl (2S,3aR,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124740023
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
methyl (2S,3aS,10aR)-1-benzyl-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazole-2-carboxylate
CID 102390639
methyl (1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 11043017
5-(pyridin-4-ylmethyl)-5-azatetracyclo[7.2.1.04,11.06,10]dodecane
CID 42630379

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,6R,7aR)-6-hydroxy-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aR,6R,7aR)-6-hydroxy-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 53491400) is methyl (2S,3aR,6R,7aR)-6-hydroxy-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,6R,7aR)-6-hydroxy-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,6R,7aR)-6-hydroxy-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@H]2CC[C@@H](O)C[C@H]2N1Cc1ccncc1.
What is the InChIKey of methyl (2S,3aR,6R,7aR)-6-hydroxy-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is BDTDUXJEWCNKAB-TUVASFSCSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-21-16(20)15-8-12-2-3-13(19)9-14(12)18(15)10-11-4-6-17-7-5-11/h4-7,12-15,19H,2-3,8-10H2,1H3/t12-,13-,14-,15+/m1/s1.
What are the key properties of methyl (2S,3aR,6R,7aR)-6-hydroxy-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aR,6R,7aR)-6-hydroxy-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,6R,7aR)-6-hydroxy-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 53491400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).