6-chloro-N-[(1S,5R)-8-[4-(methylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide

C22H30ClN5O4S — CID 127046940

IUPAC6-chloro-N-[(1S,5R)-8-[4-(methylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide
SMILESCNC1CCN(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2cc4c(cc2Cl)NC(=O)C4)C3)CC1
InChIInChI=1S/C22H30ClN5O4S/c1-24-14-4-6-27(7-5-14)33(31,32)28-16-2-3-17(28)11-15(10-16)25-22(30)18-8-13-9-21(29)26-20(13)12-19(18)23/h8,12,14-17,24H,2-7,9-11H2,1H3,(H,25,30)(H,26,29)/t15?,16-,17+
InChIKeyLXZKQRJDKTXFPB-ALOPSCKCSA-N
MW496.03 g/mol
LogP1.49
Rot. Bonds5

About 6-chloro-N-[(1S,5R)-8-[4-(methylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide

6-chloro-N-[(1S,5R)-8-[4-(methylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide (PubChem CID 127046940) has the molecular formula C22H30ClN5O4S and a molecular weight of 496.03 g/mol. Its IUPAC name is 6-chloro-N-[(1S,5R)-8-[4-(methylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(1S,5R)-8-[4-(methylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide
PubChem CID127046940
Molecular FormulaC22H30ClN5O4S
Molecular Weight496.03 g/mol
Exact Mass495.17
IUPAC Name6-chloro-N-[(1S,5R)-8-[4-(methylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide
SMILESCNC1CCN(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2cc4c(cc2Cl)NC(=O)C4)C3)CC1
InChIInChI=1S/C22H30ClN5O4S/c1-24-14-4-6-27(7-5-14)33(31,32)28-16-2-3-17(28)11-15(10-16)25-22(30)18-8-13-9-21(29)26-20(13)12-19(18)23/h8,12,14-17,24H,2-7,9-11H2,1H3,(H,25,30)(H,26,29)/t15?,16-,17+
InChIKeyLXZKQRJDKTXFPB-ALOPSCKCSA-N
XLogP1.49
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.03
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-chloro-N-[(1S,5R)-8-[4-(methylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1S,5R)-8-[4-(methylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide?
The IUPAC name of 6-chloro-N-[(1S,5R)-8-[4-(methylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide (CID 127046940) is 6-chloro-N-[(1S,5R)-8-[4-(methylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[(1S,5R)-8-[4-(methylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide?
The canonical SMILES for 6-chloro-N-[(1S,5R)-8-[4-(methylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide is CNC1CCN(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2cc4c(cc2Cl)NC(=O)C4)C3)CC1.
What is the InChIKey of 6-chloro-N-[(1S,5R)-8-[4-(methylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide?
The InChIKey is LXZKQRJDKTXFPB-ALOPSCKCSA-N. The full InChI is InChI=1S/C22H30ClN5O4S/c1-24-14-4-6-27(7-5-14)33(31,32)28-16-2-3-17(28)11-15(10-16)25-22(30)18-8-13-9-21(29)26-20(13)12-19(18)23/h8,12,14-17,24H,2-7,9-11H2,1H3,(H,25,30)(H,26,29)/t15?,16-,17+.
What are the key properties of 6-chloro-N-[(1S,5R)-8-[4-(methylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide?
6-chloro-N-[(1S,5R)-8-[4-(methylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide has a molecular weight of 496.03 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1S,5R)-8-[4-(methylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 127046940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).