(3R,3'R)-3'-[(S)-hydroxy-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]methyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile

C30H28N4O4 — CID 71662860

IUPAC(3R,3'R)-3'-[(S)-hydroxy-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]methyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile
SMILESCOc1ccc(N2C(=O)[C@H](c3ccccc3)[C@H]2[C@@H](O)[C@]2(C#N)CCN(C)[C@@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C30H28N4O4/c1-33-17-16-29(18-31,30(33)22-10-6-7-11-23(22)32-28(30)37)26(35)25-24(19-8-4-3-5-9-19)27(36)34(25)20-12-14-21(38-2)15-13-20/h3-15,24-26,35H,16-17H2,1-2H3,(H,32,37)/t24-,25+,26-,29-,30+/m1/s1
InChIKeyLPXVFQIHBDWWHI-RHUVXYLUSA-N
MW508.58 g/mol
LogP3.25
Rot. Bonds5

About (3R,3'R)-3'-[(S)-hydroxy-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]methyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile

(3R,3'R)-3'-[(S)-hydroxy-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]methyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile (PubChem CID 71662860) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is (3R,3'R)-3'-[(S)-hydroxy-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]methyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile.

Molecular Properties

Compound Name(3R,3'R)-3'-[(S)-hydroxy-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]methyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile
PubChem CID71662860
Molecular FormulaC30H28N4O4
Molecular Weight508.58 g/mol
Exact Mass508.21
IUPAC Name(3R,3'R)-3'-[(S)-hydroxy-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]methyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile
SMILESCOc1ccc(N2C(=O)[C@H](c3ccccc3)[C@H]2[C@@H](O)[C@]2(C#N)CCN(C)[C@@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C30H28N4O4/c1-33-17-16-29(18-31,30(33)22-10-6-7-11-23(22)32-28(30)37)26(35)25-24(19-8-4-3-5-9-19)27(36)34(25)20-12-14-21(38-2)15-13-20/h3-15,24-26,35H,16-17H2,1-2H3,(H,32,37)/t24-,25+,26-,29-,30+/m1/s1
InChIKeyLPXVFQIHBDWWHI-RHUVXYLUSA-N
XLogP3.25
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-1,4-bis(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101388237
(3S,4R)-4-[bis(phenylsulfanyl)methyl]-1-(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 10576809
(3R,3'S)-3'-[(S)-(6-ethyl-4-oxochromen-3-yl)-hydroxymethyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile
CID 102429539
(2'S,3R,7'R)-2',7'-bis(4-methoxyphenyl)-2,4'-dioxospiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile
CID 56964882
(3R,4S)-1-(4-methoxyphenyl)-4-phenyl-3-prop-1-en-2-ylazetidin-2-one
CID 100945342
(3R,4R)-4-benzoyl-1-(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101178816
CID 139226618
CID 139226618
1'-(4-methoxyphenyl)-6'-(4-methoxyphenyl)imino-2,2'-dioxospiro[1H-indole-3,4'-piperidine]-3'-carbonitrile
CID 15366590
4-(4-methoxyphenyl)-1-methyl-2-(2-phenylacetyl)spiro[1,2,4-triazolidine-3,3'-1H-indole]-2'-one
CID 101216789
4'-(4-Methoxyphenyl)-1'-methyl-5-diphenyl-5,6,7,8,9,10-hexahydro-1,3-cyclooctapyrimidino[2,3-b]thiazole-2-spiro-3'-pyrrolidine-2'-spiro-3''-1H-indole-2'',3(2H,3''H)-dione
CID 139071091
(3R,4R)-1-(4-methoxyphenyl)-4-phenyl-3-propan-2-ylazetidin-2-one
CID 13219690
2'-(4-methoxyphenyl)spiro[1H-indole-3,12'-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene]-2,10',14'-trione
CID 101495320

Frequently Asked Questions

What is the IUPAC name of (3R,3'R)-3'-[(S)-hydroxy-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]methyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile?
The IUPAC name of (3R,3'R)-3'-[(S)-hydroxy-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]methyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile (CID 71662860) is (3R,3'R)-3'-[(S)-hydroxy-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]methyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile.
What is the SMILES notation for (3R,3'R)-3'-[(S)-hydroxy-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]methyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile?
The canonical SMILES for (3R,3'R)-3'-[(S)-hydroxy-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]methyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile is COc1ccc(N2C(=O)[C@H](c3ccccc3)[C@H]2[C@@H](O)[C@]2(C#N)CCN(C)[C@@]23C(=O)Nc2ccccc23)cc1.
What is the InChIKey of (3R,3'R)-3'-[(S)-hydroxy-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]methyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile?
The InChIKey is LPXVFQIHBDWWHI-RHUVXYLUSA-N. The full InChI is InChI=1S/C30H28N4O4/c1-33-17-16-29(18-31,30(33)22-10-6-7-11-23(22)32-28(30)37)26(35)25-24(19-8-4-3-5-9-19)27(36)34(25)20-12-14-21(38-2)15-13-20/h3-15,24-26,35H,16-17H2,1-2H3,(H,32,37)/t24-,25+,26-,29-,30+/m1/s1.
What are the key properties of (3R,3'R)-3'-[(S)-hydroxy-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]methyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile?
(3R,3'R)-3'-[(S)-hydroxy-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]methyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile has a molecular weight of 508.58 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'R)-3'-[(S)-hydroxy-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]methyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile is sourced from PubChem (CID 71662860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).