2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxo-1-phenylspiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile

C32H28N4O2 — CID 132580145

IUPAC2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxo-1-phenylspiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C#N)C21C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C32H28N4O2/c1-31(2)17-26-28(27(37)18-31)32(24(19-33)29(34)36(26)22-13-7-4-8-14-22)23-15-9-10-16-25(23)35(30(32)38)20-21-11-5-3-6-12-21/h3-16H,17-18,20,34H2,1-2H3
InChIKeyRNVHTARLWJJZOA-UHFFFAOYSA-N
MW500.60 g/mol
LogP5.33
Rot. Bonds3

About 2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxo-1-phenylspiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile

2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxo-1-phenylspiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile (PubChem CID 132580145) has the molecular formula C32H28N4O2 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxo-1-phenylspiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxo-1-phenylspiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile
PubChem CID132580145
Molecular FormulaC32H28N4O2
Molecular Weight500.60 g/mol
Exact Mass500.22
IUPAC Name2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxo-1-phenylspiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C#N)C21C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C32H28N4O2/c1-31(2)17-26-28(27(37)18-31)32(24(19-33)29(34)36(26)22-13-7-4-8-14-22)23-15-9-10-16-25(23)35(30(32)38)20-21-11-5-3-6-12-21/h3-16H,17-18,20,34H2,1-2H3
InChIKeyRNVHTARLWJJZOA-UHFFFAOYSA-N
XLogP5.33
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-2'-amino-7',7'-dimethyl-2,5'-dioxo-1'-phenylspiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
CID 7426343
2-amino-1-(3-bromophenyl)-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile
CID 23917025
(4R)-2-amino-1'-[(4-fluorophenyl)methyl]-2',5-dioxo-1-phenylspiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
CID 42559363
(4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
CID 27308428
2-amino-1'-[(2-chlorophenyl)methyl]-2',5-dioxo-1-phenylspiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
CID 5299176
2-[(4R)-2-amino-3-cyano-1-(dimethylamino)-7,7-dimethyl-2',5-dioxospiro[6,8-dihydroquinoline-4,3'-indole]-1'-yl]-N-phenylacetamide
CID 42578803
(4R)-2-amino-1-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
CID 42559617
(4R)-2-amino-1-(dimethylamino)-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile
CID 7343138
2-[(4R)-2-amino-3-cyano-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-1'-yl]acetic acid
CID 27308423
(4S)-2-amino-1-(4-ethylphenyl)-1'-[(2-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
CID 42584136
2-amino-1'-[[1-(3-chlorophenyl)triazol-4-yl]methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
CID 90671099
(4R)-2-amino-1',7,7-trimethyl-2',5-dioxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)spiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile
CID 42578367

Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxo-1-phenylspiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile?
The IUPAC name of 2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxo-1-phenylspiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile (CID 132580145) is 2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxo-1-phenylspiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile.
What is the SMILES notation for 2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxo-1-phenylspiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile?
The canonical SMILES for 2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxo-1-phenylspiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C#N)C21C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxo-1-phenylspiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile?
The InChIKey is RNVHTARLWJJZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O2/c1-31(2)17-26-28(27(37)18-31)32(24(19-33)29(34)36(26)22-13-7-4-8-14-22)23-15-9-10-16-25(23)35(30(32)38)20-21-11-5-3-6-12-21/h3-16H,17-18,20,34H2,1-2H3.
What are the key properties of 2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxo-1-phenylspiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile?
2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxo-1-phenylspiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile has a molecular weight of 500.60 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxo-1-phenylspiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile is sourced from PubChem (CID 132580145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).