(3S,4'S,4'aS)-2'-amino-2-oxo-4'-pyridin-2-ylspiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile

C23H20N4O — CID 90681671

IUPAC(3S,4'S,4'aS)-2'-amino-2-oxo-4'-pyridin-2-ylspiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile
SMILESN#CC1=C(N)[C@]2(C(=O)Nc3ccccc32)[C@@H](c2ccccn2)[C@@H]2CCCC=C12
InChIInChI=1S/C23H20N4O/c24-13-16-14-7-1-2-8-15(14)20(19-11-5-6-12-26-19)23(21(16)25)17-9-3-4-10-18(17)27-22(23)28/h3-7,9-12,15,20H,1-2,8,25H2,(H,27,28)/t15-,20-,23-/m1/s1
InChIKeyOOHHRJUUBWGNRV-ZFUCPZCZSA-N
MW368.44 g/mol
LogP3.53
Rot. Bonds1

About (3S,4'S,4'aS)-2'-amino-2-oxo-4'-pyridin-2-ylspiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile

(3S,4'S,4'aS)-2'-amino-2-oxo-4'-pyridin-2-ylspiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile (PubChem CID 90681671) has the molecular formula C23H20N4O and a molecular weight of 368.44 g/mol. Its IUPAC name is (3S,4'S,4'aS)-2'-amino-2-oxo-4'-pyridin-2-ylspiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile.

Molecular Properties

Compound Name(3S,4'S,4'aS)-2'-amino-2-oxo-4'-pyridin-2-ylspiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile
PubChem CID90681671
Molecular FormulaC23H20N4O
Molecular Weight368.44 g/mol
Exact Mass368.16
IUPAC Name(3S,4'S,4'aS)-2'-amino-2-oxo-4'-pyridin-2-ylspiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile
SMILESN#CC1=C(N)[C@]2(C(=O)Nc3ccccc32)[C@@H](c2ccccn2)[C@@H]2CCCC=C12
InChIInChI=1S/C23H20N4O/c24-13-16-14-7-1-2-8-15(14)20(19-11-5-6-12-26-19)23(21(16)25)17-9-3-4-10-18(17)27-22(23)28/h3-7,9-12,15,20H,1-2,8,25H2,(H,27,28)/t15-,20-,23-/m1/s1
InChIKeyOOHHRJUUBWGNRV-ZFUCPZCZSA-N
XLogP3.53
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4'S,4'aS)-2'-amino-2-oxo-4'-pyridin-2-ylspiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4'S,4'aS)-2'-amino-2-oxo-4'-pyridin-2-ylspiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile?
The IUPAC name of (3S,4'S,4'aS)-2'-amino-2-oxo-4'-pyridin-2-ylspiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile (CID 90681671) is (3S,4'S,4'aS)-2'-amino-2-oxo-4'-pyridin-2-ylspiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile.
What is the SMILES notation for (3S,4'S,4'aS)-2'-amino-2-oxo-4'-pyridin-2-ylspiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile?
The canonical SMILES for (3S,4'S,4'aS)-2'-amino-2-oxo-4'-pyridin-2-ylspiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile is N#CC1=C(N)[C@]2(C(=O)Nc3ccccc32)[C@@H](c2ccccn2)[C@@H]2CCCC=C12.
What is the InChIKey of (3S,4'S,4'aS)-2'-amino-2-oxo-4'-pyridin-2-ylspiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile?
The InChIKey is OOHHRJUUBWGNRV-ZFUCPZCZSA-N. The full InChI is InChI=1S/C23H20N4O/c24-13-16-14-7-1-2-8-15(14)20(19-11-5-6-12-26-19)23(21(16)25)17-9-3-4-10-18(17)27-22(23)28/h3-7,9-12,15,20H,1-2,8,25H2,(H,27,28)/t15-,20-,23-/m1/s1.
What are the key properties of (3S,4'S,4'aS)-2'-amino-2-oxo-4'-pyridin-2-ylspiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile?
(3S,4'S,4'aS)-2'-amino-2-oxo-4'-pyridin-2-ylspiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile has a molecular weight of 368.44 g/mol, XLogP of 3.53, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4'S,4'aS)-2'-amino-2-oxo-4'-pyridin-2-ylspiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 90681671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).