N-[(1S,5R)-8-[(2R)-2-hydroxy-3-(methylsulfonylmethylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide

C25H36N4O5S — CID 56603795

IUPACN-[(1S,5R)-8-[(2R)-2-hydroxy-3-(methylsulfonylmethylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
SMILESCC(C)n1c(=O)c(C(=O)NC2C[C@H]3CC[C@@H](C2)N3C[C@H](O)CNCS(C)(=O)=O)cc2ccccc21
InChIInChI=1S/C25H36N4O5S/c1-16(2)29-23-7-5-4-6-17(23)10-22(25(29)32)24(31)27-18-11-19-8-9-20(12-18)28(19)14-21(30)13-26-15-35(3,33)34/h4-7,10,16,18-21,26,30H,8-9,11-15H2,1-3H3,(H,27,31)/t18?,19-,20+,21-/m1/s1
InChIKeyFMPQGHYCWQMSCR-OTYNDTSQSA-N
MW504.65 g/mol
LogP1.26
Rot. Bonds9

About N-[(1S,5R)-8-[(2R)-2-hydroxy-3-(methylsulfonylmethylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide

N-[(1S,5R)-8-[(2R)-2-hydroxy-3-(methylsulfonylmethylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide (PubChem CID 56603795) has the molecular formula C25H36N4O5S and a molecular weight of 504.65 g/mol. Its IUPAC name is N-[(1S,5R)-8-[(2R)-2-hydroxy-3-(methylsulfonylmethylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,5R)-8-[(2R)-2-hydroxy-3-(methylsulfonylmethylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
PubChem CID56603795
Molecular FormulaC25H36N4O5S
Molecular Weight504.65 g/mol
Exact Mass504.24
IUPAC NameN-[(1S,5R)-8-[(2R)-2-hydroxy-3-(methylsulfonylmethylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
SMILESCC(C)n1c(=O)c(C(=O)NC2C[C@H]3CC[C@@H](C2)N3C[C@H](O)CNCS(C)(=O)=O)cc2ccccc21
InChIInChI=1S/C25H36N4O5S/c1-16(2)29-23-7-5-4-6-17(23)10-22(25(29)32)24(31)27-18-11-19-8-9-20(12-18)28(19)14-21(30)13-26-15-35(3,33)34/h4-7,10,16,18-21,26,30H,8-9,11-15H2,1-3H3,(H,27,31)/t18?,19-,20+,21-/m1/s1
InChIKeyFMPQGHYCWQMSCR-OTYNDTSQSA-N
XLogP1.26
TPSA120.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.65
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(1S,5R)-8-[(2R)-2-hydroxy-3-(methylsulfonylmethylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-8-[(2R)-2-hydroxy-3-(methylsulfonylmethylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide?
The IUPAC name of N-[(1S,5R)-8-[(2R)-2-hydroxy-3-(methylsulfonylmethylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide (CID 56603795) is N-[(1S,5R)-8-[(2R)-2-hydroxy-3-(methylsulfonylmethylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide.
What is the SMILES notation for N-[(1S,5R)-8-[(2R)-2-hydroxy-3-(methylsulfonylmethylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide?
The canonical SMILES for N-[(1S,5R)-8-[(2R)-2-hydroxy-3-(methylsulfonylmethylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide is CC(C)n1c(=O)c(C(=O)NC2C[C@H]3CC[C@@H](C2)N3C[C@H](O)CNCS(C)(=O)=O)cc2ccccc21.
What is the InChIKey of N-[(1S,5R)-8-[(2R)-2-hydroxy-3-(methylsulfonylmethylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide?
The InChIKey is FMPQGHYCWQMSCR-OTYNDTSQSA-N. The full InChI is InChI=1S/C25H36N4O5S/c1-16(2)29-23-7-5-4-6-17(23)10-22(25(29)32)24(31)27-18-11-19-8-9-20(12-18)28(19)14-21(30)13-26-15-35(3,33)34/h4-7,10,16,18-21,26,30H,8-9,11-15H2,1-3H3,(H,27,31)/t18?,19-,20+,21-/m1/s1.
What are the key properties of N-[(1S,5R)-8-[(2R)-2-hydroxy-3-(methylsulfonylmethylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide?
N-[(1S,5R)-8-[(2R)-2-hydroxy-3-(methylsulfonylmethylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide has a molecular weight of 504.65 g/mol, XLogP of 1.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-8-[(2R)-2-hydroxy-3-(methylsulfonylmethylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide is sourced from PubChem (CID 56603795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).