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

C22H29ClN4O4S — CID 127046030

IUPAC6-chloro-2-oxo-N-[(1S,5R)-8-[[(3R)-piperidin-3-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide
SMILESO=C1Cc2cc(C(=O)NC3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)C[C@@H]3CCCNC3)c(Cl)cc2N1
InChIInChI=1S/C22H29ClN4O4S/c23-19-10-20-14(7-21(28)26-20)6-18(19)22(29)25-15-8-16-3-4-17(9-15)27(16)32(30,31)12-13-2-1-5-24-11-13/h6,10,13,15-17,24H,1-5,7-9,11-12H2,(H,25,29)(H,26,28)/t13-,15?,16-,17+/m1/s1
InChIKeyVNUQDBJDKLFONJ-HZTRTUMWSA-N
MW481.02 g/mol
LogP1.89
Rot. Bonds5

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

6-chloro-2-oxo-N-[(1S,5R)-8-[[(3R)-piperidin-3-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide (PubChem CID 127046030) has the molecular formula C22H29ClN4O4S and a molecular weight of 481.02 g/mol. Its IUPAC name is 6-chloro-2-oxo-N-[(1S,5R)-8-[[(3R)-piperidin-3-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound Name6-chloro-2-oxo-N-[(1S,5R)-8-[[(3R)-piperidin-3-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide
PubChem CID127046030
Molecular FormulaC22H29ClN4O4S
Molecular Weight481.02 g/mol
Exact Mass480.16
IUPAC Name6-chloro-2-oxo-N-[(1S,5R)-8-[[(3R)-piperidin-3-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide
SMILESO=C1Cc2cc(C(=O)NC3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)C[C@@H]3CCCNC3)c(Cl)cc2N1
InChIInChI=1S/C22H29ClN4O4S/c23-19-10-20-14(7-21(28)26-20)6-18(19)22(29)25-15-8-16-3-4-17(9-15)27(16)32(30,31)12-13-2-1-5-24-11-13/h6,10,13,15-17,24H,1-5,7-9,11-12H2,(H,25,29)(H,26,28)/t13-,15?,16-,17+/m1/s1
InChIKeyVNUQDBJDKLFONJ-HZTRTUMWSA-N
XLogP1.89
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.02
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-oxo-N-[(1S,5R)-8-[[(3R)-piperidin-3-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide?
The IUPAC name of 6-chloro-2-oxo-N-[(1S,5R)-8-[[(3R)-piperidin-3-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide (CID 127046030) is 6-chloro-2-oxo-N-[(1S,5R)-8-[[(3R)-piperidin-3-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide.
What is the SMILES notation for 6-chloro-2-oxo-N-[(1S,5R)-8-[[(3R)-piperidin-3-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide?
The canonical SMILES for 6-chloro-2-oxo-N-[(1S,5R)-8-[[(3R)-piperidin-3-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide is O=C1Cc2cc(C(=O)NC3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)C[C@@H]3CCCNC3)c(Cl)cc2N1.
What is the InChIKey of 6-chloro-2-oxo-N-[(1S,5R)-8-[[(3R)-piperidin-3-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide?
The InChIKey is VNUQDBJDKLFONJ-HZTRTUMWSA-N. The full InChI is InChI=1S/C22H29ClN4O4S/c23-19-10-20-14(7-21(28)26-20)6-18(19)22(29)25-15-8-16-3-4-17(9-15)27(16)32(30,31)12-13-2-1-5-24-11-13/h6,10,13,15-17,24H,1-5,7-9,11-12H2,(H,25,29)(H,26,28)/t13-,15?,16-,17+/m1/s1.
What are the key properties of 6-chloro-2-oxo-N-[(1S,5R)-8-[[(3R)-piperidin-3-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide?
6-chloro-2-oxo-N-[(1S,5R)-8-[[(3R)-piperidin-3-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide has a molecular weight of 481.02 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-oxo-N-[(1S,5R)-8-[[(3R)-piperidin-3-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 127046030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).