7-amino-5-[3-(3-isocyanophenyl)phenyl]-5,8-dimethyl-6,8-diazaspiro[3.6]dec-6-en-9-one

C23H24N4O — CID 58771910

IUPAC7-amino-5-[3-(3-isocyanophenyl)phenyl]-5,8-dimethyl-6,8-diazaspiro[3.6]dec-6-en-9-one
SMILES[C-]#[N+]c1cccc(-c2cccc(C3(C)N=C(N)N(C)C(=O)CC34CCC4)c2)c1
InChIInChI=1S/C23H24N4O/c1-22(23(11-6-12-23)15-20(28)27(3)21(24)26-22)18-9-4-7-16(13-18)17-8-5-10-19(14-17)25-2/h4-5,7-10,13-14H,6,11-12,15H2,1,3H3,(H2,24,26)
InChIKeyJQZINOUPABNDCQ-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.47
Rot. Bonds2

About 7-amino-5-[3-(3-isocyanophenyl)phenyl]-5,8-dimethyl-6,8-diazaspiro[3.6]dec-6-en-9-one

7-amino-5-[3-(3-isocyanophenyl)phenyl]-5,8-dimethyl-6,8-diazaspiro[3.6]dec-6-en-9-one (PubChem CID 58771910) has the molecular formula C23H24N4O and a molecular weight of 372.47 g/mol. Its IUPAC name is 7-amino-5-[3-(3-isocyanophenyl)phenyl]-5,8-dimethyl-6,8-diazaspiro[3.6]dec-6-en-9-one.

Molecular Properties

Compound Name7-amino-5-[3-(3-isocyanophenyl)phenyl]-5,8-dimethyl-6,8-diazaspiro[3.6]dec-6-en-9-one
PubChem CID58771910
Molecular FormulaC23H24N4O
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name7-amino-5-[3-(3-isocyanophenyl)phenyl]-5,8-dimethyl-6,8-diazaspiro[3.6]dec-6-en-9-one
SMILES[C-]#[N+]c1cccc(-c2cccc(C3(C)N=C(N)N(C)C(=O)CC34CCC4)c2)c1
InChIInChI=1S/C23H24N4O/c1-22(23(11-6-12-23)15-20(28)27(3)21(24)26-22)18-9-4-7-16(13-18)17-8-5-10-19(14-17)25-2/h4-5,7-10,13-14H,6,11-12,15H2,1,3H3,(H2,24,26)
InChIKeyJQZINOUPABNDCQ-UHFFFAOYSA-N
XLogP4.47
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-amino-8-[3-(3-isocyanophenyl)phenyl]-2,5,8-trimethylpyrazolo[3,4-e][1,3]diazepin-4-one
CID 59386612
(6S)-2-amino-6-[3-(2-chloro-4-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59388821
(6S)-2-amino-3,6-dimethyl-6-[3-(3-pyrrolidin-1-ylphenyl)phenyl]-5H-pyrimidin-4-one
CID 59388911
2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 11594966
N-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]formamide
CID 143213351
3-[3-(3-amino-2,5-dimethyl-1-oxo-2,4-diazaspiro[5.5]undec-3-en-5-yl)phenyl]benzonitrile
CID 15982303
(6S)-2-amino-3,6-dimethyl-6-[3-[3-(2H-tetrazol-5-yl)phenyl]phenyl]-5H-pyrimidin-4-one
CID 59386916
N-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]acetamide
CID 143213303
(6S)-2-amino-6-[4-(3-aminophenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 89248111
2-amino-6-(3-bromophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 23731035
2-amino-6-[3-(3-methoxy-5-methylsulfanyloxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 143493653
2'-amino-6-(3-isocyanophenyl)-3'-methyl-1-oxo-2-phenylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-4'-one
CID 58424318

Frequently Asked Questions

What is the IUPAC name of 7-amino-5-[3-(3-isocyanophenyl)phenyl]-5,8-dimethyl-6,8-diazaspiro[3.6]dec-6-en-9-one?
The IUPAC name of 7-amino-5-[3-(3-isocyanophenyl)phenyl]-5,8-dimethyl-6,8-diazaspiro[3.6]dec-6-en-9-one (CID 58771910) is 7-amino-5-[3-(3-isocyanophenyl)phenyl]-5,8-dimethyl-6,8-diazaspiro[3.6]dec-6-en-9-one.
What is the SMILES notation for 7-amino-5-[3-(3-isocyanophenyl)phenyl]-5,8-dimethyl-6,8-diazaspiro[3.6]dec-6-en-9-one?
The canonical SMILES for 7-amino-5-[3-(3-isocyanophenyl)phenyl]-5,8-dimethyl-6,8-diazaspiro[3.6]dec-6-en-9-one is [C-]#[N+]c1cccc(-c2cccc(C3(C)N=C(N)N(C)C(=O)CC34CCC4)c2)c1.
What is the InChIKey of 7-amino-5-[3-(3-isocyanophenyl)phenyl]-5,8-dimethyl-6,8-diazaspiro[3.6]dec-6-en-9-one?
The InChIKey is JQZINOUPABNDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O/c1-22(23(11-6-12-23)15-20(28)27(3)21(24)26-22)18-9-4-7-16(13-18)17-8-5-10-19(14-17)25-2/h4-5,7-10,13-14H,6,11-12,15H2,1,3H3,(H2,24,26).
What are the key properties of 7-amino-5-[3-(3-isocyanophenyl)phenyl]-5,8-dimethyl-6,8-diazaspiro[3.6]dec-6-en-9-one?
7-amino-5-[3-(3-isocyanophenyl)phenyl]-5,8-dimethyl-6,8-diazaspiro[3.6]dec-6-en-9-one has a molecular weight of 372.47 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-[3-(3-isocyanophenyl)phenyl]-5,8-dimethyl-6,8-diazaspiro[3.6]dec-6-en-9-one is sourced from PubChem (CID 58771910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).