methyl (2R,5'aR,8'R,9'R,9'aS,10'aS)-8'-hydroxy-3-oxospiro[1H-indole-2,1'-3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline]-9'-carboxylate

C21H26N2O4 — CID 163018905

IUPACmethyl (2R,5'aR,8'R,9'R,9'aS,10'aS)-8'-hydroxy-3-oxospiro[1H-indole-2,1'-3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline]-9'-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C[C@@H]3N(CC[C@@]34Nc3ccccc3C4=O)C[C@@H]2CC[C@H]1O
InChIInChI=1S/C21H26N2O4/c1-27-20(26)18-14-10-17-21(19(25)13-4-2-3-5-15(13)22-21)8-9-23(17)11-12(14)6-7-16(18)24/h2-5,12,14,16-18,22,24H,6-11H2,1H3/t12-,14-,16+,17-,18+,21+/m0/s1
InChIKeyNBAZMEJNJWJAPL-FOVIZDRQSA-N
MW370.45 g/mol
LogP1.69
Rot. Bonds1

About methyl (2R,5'aR,8'R,9'R,9'aS,10'aS)-8'-hydroxy-3-oxospiro[1H-indole-2,1'-3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline]-9'-carboxylate

methyl (2R,5'aR,8'R,9'R,9'aS,10'aS)-8'-hydroxy-3-oxospiro[1H-indole-2,1'-3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline]-9'-carboxylate (PubChem CID 163018905) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl (2R,5'aR,8'R,9'R,9'aS,10'aS)-8'-hydroxy-3-oxospiro[1H-indole-2,1'-3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline]-9'-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5'aR,8'R,9'R,9'aS,10'aS)-8'-hydroxy-3-oxospiro[1H-indole-2,1'-3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline]-9'-carboxylate
PubChem CID163018905
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namemethyl (2R,5'aR,8'R,9'R,9'aS,10'aS)-8'-hydroxy-3-oxospiro[1H-indole-2,1'-3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline]-9'-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C[C@@H]3N(CC[C@@]34Nc3ccccc3C4=O)C[C@@H]2CC[C@H]1O
InChIInChI=1S/C21H26N2O4/c1-27-20(26)18-14-10-17-21(19(25)13-4-2-3-5-15(13)22-21)8-9-23(17)11-12(14)6-7-16(18)24/h2-5,12,14,16-18,22,24H,6-11H2,1H3/t12-,14-,16+,17-,18+,21+/m0/s1
InChIKeyNBAZMEJNJWJAPL-FOVIZDRQSA-N
XLogP1.69
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2R,5'aR,8'R,9'R,9'aS,10'aS)-8'-hydroxy-3-oxospiro[1H-indole-2,1'-3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline]-9'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3R,5'aR,8'S,9'R,9'aS,10'aS)-8'-hydroxy-2-oxospiro[1H-indole-3,1'-3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline]-9'-carboxylate
CID 15109290
methyl (1R,4aS,5aR,6S,10aS)-1-methyl-3'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,2'-1H-indole]-4-carboxylate
CID 162954019
methyl (1S,10R,15R,18S,19R,20S)-10-chloro-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylate
CID 15287515
methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-1'-(6-methylpyrazin-2-yl)-2'-oxospiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate
CID 160595760
methyl 2-[(2R,8'S,8'aS)-8'-ethyl-3-oxospiro[1H-indole-2,1'-2,3,5,6,7,8a-hexahydroindolizine]-8'-yl]acetate
CID 153284539
methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 2866
(111C)methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 135390911
methyl (1S,9S,10S,11S,12S,17S)-12-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carboxylate
CID 134860730
methyl (1S,15R,18S,19R,20R)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride
CID 131707600
methyl (1S,10R,13S,15R,18R,19R,20S)-10,18-dihydroxy-13-methyl-9-oxo-2-aza-13-azoniapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-3,5,7-triene-19-carboxylate
CID 139049218
methyl (1S,15R,18S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 24870877
methyl 2-ethyl-4-iodo-2-(1'-methyl-3-oxospiro[1H-indole-2,3'-pyrrolidine]-2'-yl)butanoate
CID 166761512

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5'aR,8'R,9'R,9'aS,10'aS)-8'-hydroxy-3-oxospiro[1H-indole-2,1'-3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline]-9'-carboxylate?
The IUPAC name of methyl (2R,5'aR,8'R,9'R,9'aS,10'aS)-8'-hydroxy-3-oxospiro[1H-indole-2,1'-3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline]-9'-carboxylate (CID 163018905) is methyl (2R,5'aR,8'R,9'R,9'aS,10'aS)-8'-hydroxy-3-oxospiro[1H-indole-2,1'-3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline]-9'-carboxylate.
What is the SMILES notation for methyl (2R,5'aR,8'R,9'R,9'aS,10'aS)-8'-hydroxy-3-oxospiro[1H-indole-2,1'-3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline]-9'-carboxylate?
The canonical SMILES for methyl (2R,5'aR,8'R,9'R,9'aS,10'aS)-8'-hydroxy-3-oxospiro[1H-indole-2,1'-3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline]-9'-carboxylate is COC(=O)[C@@H]1[C@H]2C[C@@H]3N(CC[C@@]34Nc3ccccc3C4=O)C[C@@H]2CC[C@H]1O.
What is the InChIKey of methyl (2R,5'aR,8'R,9'R,9'aS,10'aS)-8'-hydroxy-3-oxospiro[1H-indole-2,1'-3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline]-9'-carboxylate?
The InChIKey is NBAZMEJNJWJAPL-FOVIZDRQSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-27-20(26)18-14-10-17-21(19(25)13-4-2-3-5-15(13)22-21)8-9-23(17)11-12(14)6-7-16(18)24/h2-5,12,14,16-18,22,24H,6-11H2,1H3/t12-,14-,16+,17-,18+,21+/m0/s1.
What are the key properties of methyl (2R,5'aR,8'R,9'R,9'aS,10'aS)-8'-hydroxy-3-oxospiro[1H-indole-2,1'-3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline]-9'-carboxylate?
methyl (2R,5'aR,8'R,9'R,9'aS,10'aS)-8'-hydroxy-3-oxospiro[1H-indole-2,1'-3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline]-9'-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 1.69, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5'aR,8'R,9'R,9'aS,10'aS)-8'-hydroxy-3-oxospiro[1H-indole-2,1'-3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline]-9'-carboxylate is sourced from PubChem (CID 163018905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).