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

C26H30N4O4 — CID 160595760

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1[C@H]2C[C@@H]3N(CC[C@@]34C(=O)N(c3cncc(C)n3)c3ccccc34)C[C@@H]2CC[C@@H]1O
InChIInChI=1S/C26H30N4O4/c1-15-12-27-13-22(28-15)30-19-6-4-3-5-18(19)26(25(30)33)9-10-29-14-16-7-8-20(31)23(24(32)34-2)17(16)11-21(26)29/h3-6,12-13,16-17,20-21,23,31H,7-11,14H2,1-2H3/t16-,17-,20-,21-,23+,26-/m0/s1
InChIKeyMUHXHPVCZATUIU-PMUNXBNCSA-N
MW462.55 g/mol
LogP2.36
Rot. Bonds2

About 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

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 (PubChem CID 160595760) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID160595760
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1[C@H]2C[C@@H]3N(CC[C@@]34C(=O)N(c3cncc(C)n3)c3ccccc34)C[C@@H]2CC[C@@H]1O
InChIInChI=1S/C26H30N4O4/c1-15-12-27-13-22(28-15)30-19-6-4-3-5-18(19)26(25(30)33)9-10-29-14-16-7-8-20(31)23(24(32)34-2)17(16)11-21(26)29/h3-6,12-13,16-17,20-21,23,31H,7-11,14H2,1-2H3/t16-,17-,20-,21-,23+,26-/m0/s1
InChIKeyMUHXHPVCZATUIU-PMUNXBNCSA-N
XLogP2.36
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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 (1S,5aR,8S,9R,9aS,10aS)-1'-(6-fluoro-3-pyridinyl)-8-hydroxy-2'-oxospiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-(4-phenoxyphenyl)spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-[4-(trifluoromethyl)phenyl]spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate
CID 163687968
(1S,5aR,8S,9R,9aS,10aS)-1'-(5-bromopyrimidin-2-yl)-8-hydroxy-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one
CID 153423704
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
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
(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 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 2866
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 (1R,4R,4aS,5aS,6R,10aS)-1-methyl-2'-oxospiro[1,3,4,4a,5,5a,7,8,10,10a-decahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
CID 163040761
methyl 1,1'-dimethyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-indole]-4-carboxylate
CID 13362420
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,15S,18S,19S,20R)-18-hydroxy-6-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 163019272

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1[C@H]2C[C@@H]3N(CC[C@@]34C(=O)N(c3cncc(C)n3)c3ccccc34)C[C@@H]2CC[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is MUHXHPVCZATUIU-PMUNXBNCSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-15-12-27-13-22(28-15)30-19-6-4-3-5-18(19)26(25(30)33)9-10-29-14-16-7-8-20(31)23(24(32)34-2)17(16)11-21(26)29/h3-6,12-13,16-17,20-21,23,31H,7-11,14H2,1-2H3/t16-,17-,20-,21-,23+,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 462.55 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160595760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).