dimethyl 7-amino-6-cyano-1-methyl-4-oxo-3-phenyl-8-(4-propylphenyl)-2,3,8-triazaspiro[4.5]deca-1,6,9-triene-9,10-dicarboxylate

C28H27N5O5 — CID 177499690

IUPACdimethyl 7-amino-6-cyano-1-methyl-4-oxo-3-phenyl-8-(4-propylphenyl)-2,3,8-triazaspiro[4.5]deca-1,6,9-triene-9,10-dicarboxylate
SMILESCCCc1ccc(N2C(N)=C(C#N)C3(C(=O)N(c4ccccc4)N=C3C)C(C(=O)OC)=C2C(=O)OC)cc1
InChIInChI=1S/C28H27N5O5/c1-5-9-18-12-14-19(15-13-18)32-23(26(35)38-4)22(25(34)37-3)28(21(16-29)24(32)30)17(2)31-33(27(28)36)20-10-7-6-8-11-20/h6-8,10-15H,5,9,30H2,1-4H3
InChIKeyDJPJTWOKVDPBKX-UHFFFAOYSA-N
MW513.55 g/mol
LogP3.16
Rot. Bonds6

About dimethyl 7-amino-6-cyano-1-methyl-4-oxo-3-phenyl-8-(4-propylphenyl)-2,3,8-triazaspiro[4.5]deca-1,6,9-triene-9,10-dicarboxylate

dimethyl 7-amino-6-cyano-1-methyl-4-oxo-3-phenyl-8-(4-propylphenyl)-2,3,8-triazaspiro[4.5]deca-1,6,9-triene-9,10-dicarboxylate (PubChem CID 177499690) has the molecular formula C28H27N5O5 and a molecular weight of 513.55 g/mol. Its IUPAC name is dimethyl 7-amino-6-cyano-1-methyl-4-oxo-3-phenyl-8-(4-propylphenyl)-2,3,8-triazaspiro[4.5]deca-1,6,9-triene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-amino-6-cyano-1-methyl-4-oxo-3-phenyl-8-(4-propylphenyl)-2,3,8-triazaspiro[4.5]deca-1,6,9-triene-9,10-dicarboxylate
PubChem CID177499690
Molecular FormulaC28H27N5O5
Molecular Weight513.55 g/mol
Exact Mass513.20
IUPAC Namedimethyl 7-amino-6-cyano-1-methyl-4-oxo-3-phenyl-8-(4-propylphenyl)-2,3,8-triazaspiro[4.5]deca-1,6,9-triene-9,10-dicarboxylate
SMILESCCCc1ccc(N2C(N)=C(C#N)C3(C(=O)N(c4ccccc4)N=C3C)C(C(=O)OC)=C2C(=O)OC)cc1
InChIInChI=1S/C28H27N5O5/c1-5-9-18-12-14-19(15-13-18)32-23(26(35)38-4)22(25(34)37-3)28(21(16-29)24(32)30)17(2)31-33(27(28)36)20-10-7-6-8-11-20/h6-8,10-15H,5,9,30H2,1-4H3
InChIKeyDJPJTWOKVDPBKX-UHFFFAOYSA-N
XLogP3.16
TPSA138.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze dimethyl 7-amino-6-cyano-1-methyl-4-oxo-3-phenyl-8-(4-propylphenyl)-2,3,8-triazaspiro[4.5]deca-1,6,9-triene-9,10-dicarboxylate with MolForge

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Related Compounds

dimethyl 6-amino-5-cyano-1-[4-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxy-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644210
2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]acetic acid
CID 168645795
(4R)-6-amino-3,3'-dimethyl-5'-oxo-1,1'-diphenylspiro[pyrano[3,2-d]pyrazole-4,4'-pyrazole]-5-carbonitrile
CID 9497606
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168642083
ethyl 2-[4-(cyanomethyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]acetate
CID 70677471
diethyl (3S)-6'-amino-1-benzyl-5'-cyano-1'-(2,4-dimethoxyphenyl)-2-oxospiro[indole-3,4'-pyridine]-2',3'-dicarboxylate
CID 122207889
dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641372
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
2-[[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]methyl]butanedioic acid
CID 168645371
dimethyl 6-amino-5-cyano-1-[3-(ethoxycarbonylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642137
ethyl (2S)-2-cyano-2-[(4R)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-1-phenylpyrazol-4-yl]acetate
CID 42555134
dimethyl 6-amino-1-[4-(benzotriazol-1-ylmethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641646

Frequently Asked Questions

What is the IUPAC name of dimethyl 7-amino-6-cyano-1-methyl-4-oxo-3-phenyl-8-(4-propylphenyl)-2,3,8-triazaspiro[4.5]deca-1,6,9-triene-9,10-dicarboxylate?
The IUPAC name of dimethyl 7-amino-6-cyano-1-methyl-4-oxo-3-phenyl-8-(4-propylphenyl)-2,3,8-triazaspiro[4.5]deca-1,6,9-triene-9,10-dicarboxylate (CID 177499690) is dimethyl 7-amino-6-cyano-1-methyl-4-oxo-3-phenyl-8-(4-propylphenyl)-2,3,8-triazaspiro[4.5]deca-1,6,9-triene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl 7-amino-6-cyano-1-methyl-4-oxo-3-phenyl-8-(4-propylphenyl)-2,3,8-triazaspiro[4.5]deca-1,6,9-triene-9,10-dicarboxylate?
The canonical SMILES for dimethyl 7-amino-6-cyano-1-methyl-4-oxo-3-phenyl-8-(4-propylphenyl)-2,3,8-triazaspiro[4.5]deca-1,6,9-triene-9,10-dicarboxylate is CCCc1ccc(N2C(N)=C(C#N)C3(C(=O)N(c4ccccc4)N=C3C)C(C(=O)OC)=C2C(=O)OC)cc1.
What is the InChIKey of dimethyl 7-amino-6-cyano-1-methyl-4-oxo-3-phenyl-8-(4-propylphenyl)-2,3,8-triazaspiro[4.5]deca-1,6,9-triene-9,10-dicarboxylate?
The InChIKey is DJPJTWOKVDPBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5/c1-5-9-18-12-14-19(15-13-18)32-23(26(35)38-4)22(25(34)37-3)28(21(16-29)24(32)30)17(2)31-33(27(28)36)20-10-7-6-8-11-20/h6-8,10-15H,5,9,30H2,1-4H3.
What are the key properties of dimethyl 7-amino-6-cyano-1-methyl-4-oxo-3-phenyl-8-(4-propylphenyl)-2,3,8-triazaspiro[4.5]deca-1,6,9-triene-9,10-dicarboxylate?
dimethyl 7-amino-6-cyano-1-methyl-4-oxo-3-phenyl-8-(4-propylphenyl)-2,3,8-triazaspiro[4.5]deca-1,6,9-triene-9,10-dicarboxylate has a molecular weight of 513.55 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-amino-6-cyano-1-methyl-4-oxo-3-phenyl-8-(4-propylphenyl)-2,3,8-triazaspiro[4.5]deca-1,6,9-triene-9,10-dicarboxylate is sourced from PubChem (CID 177499690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).