(3S,3'R)-2'-imino-1'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile

C25H24N4O2 — CID 98588228

IUPAC(3S,3'R)-2'-imino-1'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile
SMILES[H]/N=C1\[C@@H](C#N)[C@]2(C(=O)Nc3ccccc32)C2=C(CCCC2)N1Cc1ccc(OC)cc1
InChIInChI=1S/C25H24N4O2/c1-31-17-12-10-16(11-13-17)15-29-22-9-5-3-7-19(22)25(20(14-26)23(29)27)18-6-2-4-8-21(18)28-24(25)30/h2,4,6,8,10-13,20,27H,3,5,7,9,15H2,1H3,(H,28,30)/b27-23+/t20-,25-/m1/s1
InChIKeyUETHKOOPLSSYMI-PIANUSPTSA-N
MW412.49 g/mol
LogP4.35
Rot. Bonds3

About (3S,3'R)-2'-imino-1'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile

(3S,3'R)-2'-imino-1'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile (PubChem CID 98588228) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is (3S,3'R)-2'-imino-1'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile.

Molecular Properties

Compound Name(3S,3'R)-2'-imino-1'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile
PubChem CID98588228
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name(3S,3'R)-2'-imino-1'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile
SMILES[H]/N=C1\[C@@H](C#N)[C@]2(C(=O)Nc3ccccc32)C2=C(CCCC2)N1Cc1ccc(OC)cc1
InChIInChI=1S/C25H24N4O2/c1-31-17-12-10-16(11-13-17)15-29-22-9-5-3-7-19(22)25(20(14-26)23(29)27)18-6-2-4-8-21(18)28-24(25)30/h2,4,6,8,10-13,20,27H,3,5,7,9,15H2,1H3,(H,28,30)/b27-23+/t20-,25-/m1/s1
InChIKeyUETHKOOPLSSYMI-PIANUSPTSA-N
XLogP4.35
TPSA89.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2'-imino-1'-[2-(4-methoxyphenyl)ethyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile
CID 91962311
(3R,3'S)-2'-imino-1'-[2-(4-methoxyphenyl)ethyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile
CID 98882099
(1S,2R)-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile
CID 102289299
(1R,3S,3aR,6aR)-5-[(4-methoxyphenyl)methyl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163045474
1'-(4-methoxyphenyl)-6'-(4-methoxyphenyl)imino-2,2'-dioxospiro[1H-indole-3,4'-piperidine]-3'-carbonitrile
CID 15366590
2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole-1-carbonitrile
CID 118491048
1-[2-(4-methoxyphenyl)ethyl]-3,4-dihydroquinoxalin-2-one
CID 65446883
(3R)-3-benzyl-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 2176488
(1R,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5-[(4-methoxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40824109
3,4-dihydroxy-1-[(4-methoxyphenyl)methyl]-3H-quinoxalin-2-one
CID 70055125
1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 3345025
1-[(4-methoxyphenyl)methyl]-3-pyrrol-1-yl-3H-indol-2-one
CID 71728903

Frequently Asked Questions

What is the IUPAC name of (3S,3'R)-2'-imino-1'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile?
The IUPAC name of (3S,3'R)-2'-imino-1'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile (CID 98588228) is (3S,3'R)-2'-imino-1'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile.
What is the SMILES notation for (3S,3'R)-2'-imino-1'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile?
The canonical SMILES for (3S,3'R)-2'-imino-1'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile is [H]/N=C1\[C@@H](C#N)[C@]2(C(=O)Nc3ccccc32)C2=C(CCCC2)N1Cc1ccc(OC)cc1.
What is the InChIKey of (3S,3'R)-2'-imino-1'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile?
The InChIKey is UETHKOOPLSSYMI-PIANUSPTSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-31-17-12-10-16(11-13-17)15-29-22-9-5-3-7-19(22)25(20(14-26)23(29)27)18-6-2-4-8-21(18)28-24(25)30/h2,4,6,8,10-13,20,27H,3,5,7,9,15H2,1H3,(H,28,30)/b27-23+/t20-,25-/m1/s1.
What are the key properties of (3S,3'R)-2'-imino-1'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile?
(3S,3'R)-2'-imino-1'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile has a molecular weight of 412.49 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R)-2'-imino-1'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile is sourced from PubChem (CID 98588228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).