3-[[7-[6-chloro-1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;formic acid

C28H29ClN4O5S — CID 175805543

IUPAC3-[[7-[6-chloro-1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;formic acid
SMILESO=C1C2CC2C(=O)N1Cc1cc2nccc(-c3cc(Cl)cc4c3N([C@@H]3CN[C@@H](CO)C3)CCC4)c2s1.O=CO
InChIInChI=1S/C27H27ClN4O3S.CH2O2/c28-15-6-14-2-1-5-31(17-8-16(13-33)30-11-17)24(14)20(7-15)19-3-4-29-23-9-18(36-25(19)23)12-32-26(34)21-10-22(21)27(32)35;2-1-3/h3-4,6-7,9,16-17,21-22,30,33H,1-2,5,8,10-13H2;1H,(H,2,3)/t16-,17+,21?,22?;/m1./s1
InChIKeyRSABPIOSXKCILG-PRADHWLESA-N
MW569.08 g/mol
LogP3.30
Rot. Bonds5

About 3-[[7-[6-chloro-1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;formic acid

3-[[7-[6-chloro-1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;formic acid (PubChem CID 175805543) has the molecular formula C28H29ClN4O5S and a molecular weight of 569.08 g/mol. Its IUPAC name is 3-[[7-[6-chloro-1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;formic acid.

Molecular Properties

Compound Name3-[[7-[6-chloro-1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;formic acid
PubChem CID175805543
Molecular FormulaC28H29ClN4O5S
Molecular Weight569.08 g/mol
Exact Mass568.15
IUPAC Name3-[[7-[6-chloro-1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;formic acid
SMILESO=C1C2CC2C(=O)N1Cc1cc2nccc(-c3cc(Cl)cc4c3N([C@@H]3CN[C@@H](CO)C3)CCC4)c2s1.O=CO
InChIInChI=1S/C27H27ClN4O3S.CH2O2/c28-15-6-14-2-1-5-31(17-8-16(13-33)30-11-17)24(14)20(7-15)19-3-4-29-23-9-18(36-25(19)23)12-32-26(34)21-10-22(21)27(32)35;2-1-3/h3-4,6-7,9,16-17,21-22,30,33H,1-2,5,8,10-13H2;1H,(H,2,3)/t16-,17+,21?,22?;/m1./s1
InChIKeyRSABPIOSXKCILG-PRADHWLESA-N
XLogP3.30
TPSA123.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.08
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[[7-[6-chloro-1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;formic acid with MolForge

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Related Compounds

1-[[7-[6-chloro-1-[(3S)-1-methylpyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid
CID 175805694
1-[[7-[1-[(4S)-azepan-4-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 164871518
1-[[7-[6-chloro-1-(5,5-dimethylpyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 170429102
3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione;formic acid
CID 175805767
1-[[7-[1-(azetidin-3-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid
CID 164871760
(4S)-3-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one;formic acid
CID 175805444
2-[[7-[1-(azetidin-3-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-5-methylpyridazin-3-one
CID 170429062
1-[[7-[6-chloro-1-(4-fluoropyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 170429186
[4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidin-3-yl]oxy formate
CID 164871498
1-[[7-[6-chloro-1-(5-methyl-5-azaspiro[3.4]octan-7-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 170428879
2-[[7-[7-chloro-4-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-5-methylpyridazin-3-one
CID 164871304
1-[[7-[6-chloro-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;hydrochloride
CID 175805706

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[6-chloro-1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;formic acid?
The IUPAC name of 3-[[7-[6-chloro-1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;formic acid (CID 175805543) is 3-[[7-[6-chloro-1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;formic acid.
What is the SMILES notation for 3-[[7-[6-chloro-1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;formic acid?
The canonical SMILES for 3-[[7-[6-chloro-1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;formic acid is O=C1C2CC2C(=O)N1Cc1cc2nccc(-c3cc(Cl)cc4c3N([C@@H]3CN[C@@H](CO)C3)CCC4)c2s1.O=CO.
What is the InChIKey of 3-[[7-[6-chloro-1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;formic acid?
The InChIKey is RSABPIOSXKCILG-PRADHWLESA-N. The full InChI is InChI=1S/C27H27ClN4O3S.CH2O2/c28-15-6-14-2-1-5-31(17-8-16(13-33)30-11-17)24(14)20(7-15)19-3-4-29-23-9-18(36-25(19)23)12-32-26(34)21-10-22(21)27(32)35;2-1-3/h3-4,6-7,9,16-17,21-22,30,33H,1-2,5,8,10-13H2;1H,(H,2,3)/t16-,17+,21?,22?;/m1./s1.
What are the key properties of 3-[[7-[6-chloro-1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;formic acid?
3-[[7-[6-chloro-1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;formic acid has a molecular weight of 569.08 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[6-chloro-1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;formic acid is sourced from PubChem (CID 175805543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).