6-[4-[(3R)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridin-1-ium-3-carboxylic acid

C32H29FN3O4S+ — CID 163939493

IUPAC6-[4-[(3R)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridin-1-ium-3-carboxylic acid
SMILESCc1nc2ccc([N+]3(C)C=C(C(=O)O)C(=O)C=C3c3ccc(N4CC[C@@H](OCc5ccc(F)cc5)C4)cc3)cc2s1
InChIInChI=1S/C32H28FN3O4S/c1-20-34-28-12-11-25(15-31(28)41-20)36(2)18-27(32(38)39)30(37)16-29(36)22-5-9-24(10-6-22)35-14-13-26(17-35)40-19-21-3-7-23(33)8-4-21/h3-12,15-16,18,26H,13-14,17,19H2,1-2H3/p+1/t26-,36?/m1/s1
InChIKeyFOTFXMRWQVPOMV-IERCKHOLSA-O
MW570.67 g/mol
LogP6.07
Rot. Bonds7

About 6-[4-[(3R)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridin-1-ium-3-carboxylic acid

6-[4-[(3R)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridin-1-ium-3-carboxylic acid (PubChem CID 163939493) has the molecular formula C32H29FN3O4S+ and a molecular weight of 570.67 g/mol. Its IUPAC name is 6-[4-[(3R)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[(3R)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridin-1-ium-3-carboxylic acid
PubChem CID163939493
Molecular FormulaC32H29FN3O4S+
Molecular Weight570.67 g/mol
Exact Mass570.19
IUPAC Name6-[4-[(3R)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridin-1-ium-3-carboxylic acid
SMILESCc1nc2ccc([N+]3(C)C=C(C(=O)O)C(=O)C=C3c3ccc(N4CC[C@@H](OCc5ccc(F)cc5)C4)cc3)cc2s1
InChIInChI=1S/C32H28FN3O4S/c1-20-34-28-12-11-25(15-31(28)41-20)36(2)18-27(32(38)39)30(37)16-29(36)22-5-9-24(10-6-22)35-14-13-26(17-35)40-19-21-3-7-23(33)8-4-21/h3-12,15-16,18,26H,13-14,17,19H2,1-2H3/p+1/t26-,36?/m1/s1
InChIKeyFOTFXMRWQVPOMV-IERCKHOLSA-O
XLogP6.07
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3R)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridin-1-ium-3-carboxylic acid?
The IUPAC name of 6-[4-[(3R)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridin-1-ium-3-carboxylic acid (CID 163939493) is 6-[4-[(3R)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for 6-[4-[(3R)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridin-1-ium-3-carboxylic acid?
The canonical SMILES for 6-[4-[(3R)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridin-1-ium-3-carboxylic acid is Cc1nc2ccc([N+]3(C)C=C(C(=O)O)C(=O)C=C3c3ccc(N4CC[C@@H](OCc5ccc(F)cc5)C4)cc3)cc2s1.
What is the InChIKey of 6-[4-[(3R)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridin-1-ium-3-carboxylic acid?
The InChIKey is FOTFXMRWQVPOMV-IERCKHOLSA-O. The full InChI is InChI=1S/C32H28FN3O4S/c1-20-34-28-12-11-25(15-31(28)41-20)36(2)18-27(32(38)39)30(37)16-29(36)22-5-9-24(10-6-22)35-14-13-26(17-35)40-19-21-3-7-23(33)8-4-21/h3-12,15-16,18,26H,13-14,17,19H2,1-2H3/p+1/t26-,36?/m1/s1.
What are the key properties of 6-[4-[(3R)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridin-1-ium-3-carboxylic acid?
6-[4-[(3R)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridin-1-ium-3-carboxylic acid has a molecular weight of 570.67 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3R)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 163939493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).