3-[(2S)-2'-amino-1'-methyl-5'-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile

C29H26N4O2 — CID 58423975

IUPAC3-[(2S)-2'-amino-1'-methyl-5'-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
SMILESCN1C(=O)C2(C[C@@H](C3CCCc4ccccc43)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C29H26N4O2/c1-33-27(34)29(32-28(33)31)16-26(23-11-5-8-19-7-2-3-10-22(19)23)35-25-13-12-21(15-24(25)29)20-9-4-6-18(14-20)17-30/h2-4,6-7,9-10,12-15,23,26H,5,8,11,16H2,1H3,(H2,31,32)/t23?,26-,29?/m0/s1
InChIKeyBERAZDXIBSCEMR-JOMKWTIYSA-N
MW462.55 g/mol
LogP4.48
Rot. Bonds2

About 3-[(2S)-2'-amino-1'-methyl-5'-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile

3-[(2S)-2'-amino-1'-methyl-5'-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile (PubChem CID 58423975) has the molecular formula C29H26N4O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-[(2S)-2'-amino-1'-methyl-5'-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[(2S)-2'-amino-1'-methyl-5'-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
PubChem CID58423975
Molecular FormulaC29H26N4O2
Molecular Weight462.55 g/mol
Exact Mass462.21
IUPAC Name3-[(2S)-2'-amino-1'-methyl-5'-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
SMILESCN1C(=O)C2(C[C@@H](C3CCCc4ccccc43)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C29H26N4O2/c1-33-27(34)29(32-28(33)31)16-26(23-11-5-8-19-7-2-3-10-22(19)23)35-25-13-12-21(15-24(25)29)20-9-4-6-18(14-20)17-30/h2-4,6-7,9-10,12-15,23,26H,5,8,11,16H2,1H3,(H2,31,32)/t23?,26-,29?/m0/s1
InChIKeyBERAZDXIBSCEMR-JOMKWTIYSA-N
XLogP4.48
TPSA91.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(2S)-2'-amino-1'-methyl-5'-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile 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 3-[(2S)-2'-amino-1'-methyl-5'-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
The IUPAC name of 3-[(2S)-2'-amino-1'-methyl-5'-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile (CID 58423975) is 3-[(2S)-2'-amino-1'-methyl-5'-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile.
What is the SMILES notation for 3-[(2S)-2'-amino-1'-methyl-5'-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
The canonical SMILES for 3-[(2S)-2'-amino-1'-methyl-5'-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile is CN1C(=O)C2(C[C@@H](C3CCCc4ccccc43)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N.
What is the InChIKey of 3-[(2S)-2'-amino-1'-methyl-5'-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
The InChIKey is BERAZDXIBSCEMR-JOMKWTIYSA-N. The full InChI is InChI=1S/C29H26N4O2/c1-33-27(34)29(32-28(33)31)16-26(23-11-5-8-19-7-2-3-10-22(19)23)35-25-13-12-21(15-24(25)29)20-9-4-6-18(14-20)17-30/h2-4,6-7,9-10,12-15,23,26H,5,8,11,16H2,1H3,(H2,31,32)/t23?,26-,29?/m0/s1.
What are the key properties of 3-[(2S)-2'-amino-1'-methyl-5'-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
3-[(2S)-2'-amino-1'-methyl-5'-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile has a molecular weight of 462.55 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2'-amino-1'-methyl-5'-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile is sourced from PubChem (CID 58423975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).