(1S,9S)-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylsulfinyl-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid

C25H28N6O5S — CID 175183783

IUPAC(1S,9S)-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylsulfinyl-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
SMILESCS(=O)c1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)C[C@H]1C[C@@H]2N(C(=O)O)C1
InChIInChI=1S/C25H28N6O5S/c1-37(35)23-27-21-19(11-17-12-20(21)31(13-17)24(32)33)22(28-23)29-9-10-30(18(14-29)7-8-26)25(34)36-15-16-5-3-2-4-6-16/h2-6,17-18,20H,7,9-15H2,1H3,(H,32,33)/t17-,18-,20-,37?/m0/s1
InChIKeyOCQBUKOVZMRYIH-XQLVTUHCSA-N
MW524.60 g/mol
LogP2.55
Rot. Bonds5

About (1S,9S)-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylsulfinyl-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid

(1S,9S)-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylsulfinyl-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid (PubChem CID 175183783) has the molecular formula C25H28N6O5S and a molecular weight of 524.60 g/mol. Its IUPAC name is (1S,9S)-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylsulfinyl-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid.

Molecular Properties

Compound Name(1S,9S)-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylsulfinyl-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
PubChem CID175183783
Molecular FormulaC25H28N6O5S
Molecular Weight524.60 g/mol
Exact Mass524.18
IUPAC Name(1S,9S)-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylsulfinyl-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
SMILESCS(=O)c1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)C[C@H]1C[C@@H]2N(C(=O)O)C1
InChIInChI=1S/C25H28N6O5S/c1-37(35)23-27-21-19(11-17-12-20(21)31(13-17)24(32)33)22(28-23)29-9-10-30(18(14-29)7-8-26)25(34)36-15-16-5-3-2-4-6-16/h2-6,17-18,20H,7,9-15H2,1H3,(H,32,33)/t17-,18-,20-,37?/m0/s1
InChIKeyOCQBUKOVZMRYIH-XQLVTUHCSA-N
XLogP2.55
TPSA139.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,9S)-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylsulfinyl-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid with MolForge

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Related Compounds

(1S,9S)-6-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
CID 175200411
2-chloro-4-[(3R)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 175579789
4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 134326601
dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate
CID 169084564
benzyl (2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylate
CID 171430072
benzyl 2,2,2-trifluoroacetate;(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 175579783
4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1R)-1-pyridin-4-ylethoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 175291248
benzyl 4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;ethane
CID 145405071
4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 134325896
4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 175402126
(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 134325851
benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-oxo-6,8-dihydro-5H-quinazolin-4-yl]piperazine-1-carboxylate
CID 163270371

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylsulfinyl-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid?
The IUPAC name of (1S,9S)-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylsulfinyl-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid (CID 175183783) is (1S,9S)-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylsulfinyl-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid.
What is the SMILES notation for (1S,9S)-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylsulfinyl-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid?
The canonical SMILES for (1S,9S)-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylsulfinyl-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid is CS(=O)c1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)C[C@H]1C[C@@H]2N(C(=O)O)C1.
What is the InChIKey of (1S,9S)-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylsulfinyl-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid?
The InChIKey is OCQBUKOVZMRYIH-XQLVTUHCSA-N. The full InChI is InChI=1S/C25H28N6O5S/c1-37(35)23-27-21-19(11-17-12-20(21)31(13-17)24(32)33)22(28-23)29-9-10-30(18(14-29)7-8-26)25(34)36-15-16-5-3-2-4-6-16/h2-6,17-18,20H,7,9-15H2,1H3,(H,32,33)/t17-,18-,20-,37?/m0/s1.
What are the key properties of (1S,9S)-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylsulfinyl-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid?
(1S,9S)-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylsulfinyl-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid has a molecular weight of 524.60 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylsulfinyl-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid is sourced from PubChem (CID 175183783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).