3-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C27H28N6O3S — CID 137481211

IUPAC3-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCc1ccc2c(N)c(C(=O)N[C@H]3CCc4c(ccc(N5CC6CCC(C5)N6C(=O)O)c4C#N)C3)sc2n1
InChIInChI=1S/C27H28N6O3S/c1-14-2-7-20-23(29)24(37-26(20)30-14)25(34)31-16-4-8-19-15(10-16)3-9-22(21(19)11-28)32-12-17-5-6-18(13-32)33(17)27(35)36/h2-3,7,9,16-18H,4-6,8,10,12-13,29H2,1H3,(H,31,34)(H,35,36)/t16-,17?,18?/m0/s1
InChIKeyWBSHOYCEUWCNCD-AOCRQIFASA-N
MW516.63 g/mol
LogP3.68
Rot. Bonds3

About 3-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

3-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 137481211) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is 3-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID137481211
Molecular FormulaC27H28N6O3S
Molecular Weight516.63 g/mol
Exact Mass516.19
IUPAC Name3-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCc1ccc2c(N)c(C(=O)N[C@H]3CCc4c(ccc(N5CC6CCC(C5)N6C(=O)O)c4C#N)C3)sc2n1
InChIInChI=1S/C27H28N6O3S/c1-14-2-7-20-23(29)24(37-26(20)30-14)25(34)31-16-4-8-19-15(10-16)3-9-22(21(19)11-28)32-12-17-5-6-18(13-32)33(17)27(35)36/h2-3,7,9,16-18H,4-6,8,10,12-13,29H2,1H3,(H,31,34)(H,35,36)/t16-,17?,18?/m0/s1
InChIKeyWBSHOYCEUWCNCD-AOCRQIFASA-N
XLogP3.68
TPSA135.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(6R)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146349389
tert-butyl 3-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-4-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 146349654
7-amino-N-[(2R)-6-(3-azabicyclo[3.2.1]octan-3-yl)-5-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
CID 167552543
3-amino-N-[(2R)-5-cyano-8-fluoro-6-(6-methoxy-1,4-diazepan-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 166797086
3-amino-N-[(2S)-5-cyano-6-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(2S)-7-fluoro-6-(9-oxa-3-azabicyclo[3.3.1]nonan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(2R)-5-fluoro-6-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 167585198
3-amino-6-methyl-N-[(6S)-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinolin-6-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 167224690
3-amino-N-[(2S)-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 137489561
4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylic acid
CID 137481004
3-amino-N-[(6S)-2-[(3R,4R)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 137480369
3-amino-N-[(2S)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 137480560
3-amino-N-[(6R)-2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 137480390
3-amino-N-[(6S)-2-[(3R,4R)-3-amino-4-methoxypiperidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 166492997

Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 137481211) is 3-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is Cc1ccc2c(N)c(C(=O)N[C@H]3CCc4c(ccc(N5CC6CCC(C5)N6C(=O)O)c4C#N)C3)sc2n1.
What is the InChIKey of 3-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is WBSHOYCEUWCNCD-AOCRQIFASA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-14-2-7-20-23(29)24(37-26(20)30-14)25(34)31-16-4-8-19-15(10-16)3-9-22(21(19)11-28)32-12-17-5-6-18(13-32)33(17)27(35)36/h2-3,7,9,16-18H,4-6,8,10,12-13,29H2,1H3,(H,31,34)(H,35,36)/t16-,17?,18?/m0/s1.
What are the key properties of 3-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
3-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 516.63 g/mol, XLogP of 3.68, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 137481211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).