2-[(1R,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanesulfonic acid

C22H29N3O5S — CID 91900488

IUPAC2-[(1R,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanesulfonic acid
SMILESCC(C)n1c(=O)c(C(=O)NC2C[C@H]3CC[C@H](C2)N3CCS(=O)(=O)O)cc2ccccc21
InChIInChI=1S/C22H29N3O5S/c1-14(2)25-20-6-4-3-5-15(20)11-19(22(25)27)21(26)23-16-12-17-7-8-18(13-16)24(17)9-10-31(28,29)30/h3-6,11,14,16-18H,7-10,12-13H2,1-2H3,(H,23,26)(H,28,29,30)/t17-,18-/m1/s1
InChIKeyMMXOASVHIULOKY-QZTJIDSGSA-N
MW447.56 g/mol
LogP2.20
Rot. Bonds6

About 2-[(1R,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanesulfonic acid

2-[(1R,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanesulfonic acid (PubChem CID 91900488) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[(1R,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(1R,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanesulfonic acid
PubChem CID91900488
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name2-[(1R,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanesulfonic acid
SMILESCC(C)n1c(=O)c(C(=O)NC2C[C@H]3CC[C@H](C2)N3CCS(=O)(=O)O)cc2ccccc21
InChIInChI=1S/C22H29N3O5S/c1-14(2)25-20-6-4-3-5-15(20)11-19(22(25)27)21(26)23-16-12-17-7-8-18(13-16)24(17)9-10-31(28,29)30/h3-6,11,14,16-18H,7-10,12-13H2,1-2H3,(H,23,26)(H,28,29,30)/t17-,18-/m1/s1
InChIKeyMMXOASVHIULOKY-QZTJIDSGSA-N
XLogP2.20
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanesulfonic acid?
The IUPAC name of 2-[(1R,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanesulfonic acid (CID 91900488) is 2-[(1R,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[(1R,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanesulfonic acid?
The canonical SMILES for 2-[(1R,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanesulfonic acid is CC(C)n1c(=O)c(C(=O)NC2C[C@H]3CC[C@H](C2)N3CCS(=O)(=O)O)cc2ccccc21.
What is the InChIKey of 2-[(1R,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanesulfonic acid?
The InChIKey is MMXOASVHIULOKY-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-14(2)25-20-6-4-3-5-15(20)11-19(22(25)27)21(26)23-16-12-17-7-8-18(13-16)24(17)9-10-31(28,29)30/h3-6,11,14,16-18H,7-10,12-13H2,1-2H3,(H,23,26)(H,28,29,30)/t17-,18-/m1/s1.
What are the key properties of 2-[(1R,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanesulfonic acid?
2-[(1R,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanesulfonic acid has a molecular weight of 447.56 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanesulfonic acid is sourced from PubChem (CID 91900488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).