(1S,5R,6S,7R)-3-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-azabicyclo[3.2.1]octane-6-carboxylic acid

C26H33ClN2O4S — CID 102478961

IUPAC(1S,5R,6S,7R)-3-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-azabicyclo[3.2.1]octane-6-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C[C@H](CN(CCN(CCO)CCO)C2)[C@H]1c1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C26H33ClN2O4S/c27-20-5-7-21(8-6-20)34-23-4-2-1-3-22(23)24-18-15-19(25(24)26(32)33)17-29(16-18)10-9-28(11-13-30)12-14-31/h1-8,18-19,24-25,30-31H,9-17H2,(H,32,33)/t18-,19+,24+,25-/m1/s1
InChIKeyGCHYBGWYHNOZQB-QIMADWELSA-N
MW505.08 g/mol
LogP3.51
Rot. Bonds11

About (1S,5R,6S,7R)-3-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-azabicyclo[3.2.1]octane-6-carboxylic acid

(1S,5R,6S,7R)-3-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-azabicyclo[3.2.1]octane-6-carboxylic acid (PubChem CID 102478961) has the molecular formula C26H33ClN2O4S and a molecular weight of 505.08 g/mol. Its IUPAC name is (1S,5R,6S,7R)-3-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-azabicyclo[3.2.1]octane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,6S,7R)-3-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-azabicyclo[3.2.1]octane-6-carboxylic acid
PubChem CID102478961
Molecular FormulaC26H33ClN2O4S
Molecular Weight505.08 g/mol
Exact Mass504.18
IUPAC Name(1S,5R,6S,7R)-3-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-azabicyclo[3.2.1]octane-6-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C[C@H](CN(CCN(CCO)CCO)C2)[C@H]1c1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C26H33ClN2O4S/c27-20-5-7-21(8-6-20)34-23-4-2-1-3-22(23)24-18-15-19(25(24)26(32)33)17-29(16-18)10-9-28(11-13-30)12-14-31/h1-8,18-19,24-25,30-31H,9-17H2,(H,32,33)/t18-,19+,24+,25-/m1/s1
InChIKeyGCHYBGWYHNOZQB-QIMADWELSA-N
XLogP3.51
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.08
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,5R,6S,7R)-3-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-azabicyclo[3.2.1]octane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,7R)-3-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-azabicyclo[3.2.1]octane-6-carboxylic acid?
The IUPAC name of (1S,5R,6S,7R)-3-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-azabicyclo[3.2.1]octane-6-carboxylic acid (CID 102478961) is (1S,5R,6S,7R)-3-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-azabicyclo[3.2.1]octane-6-carboxylic acid.
What is the SMILES notation for (1S,5R,6S,7R)-3-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-azabicyclo[3.2.1]octane-6-carboxylic acid?
The canonical SMILES for (1S,5R,6S,7R)-3-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-azabicyclo[3.2.1]octane-6-carboxylic acid is O=C(O)[C@@H]1[C@H]2C[C@H](CN(CCN(CCO)CCO)C2)[C@H]1c1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of (1S,5R,6S,7R)-3-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-azabicyclo[3.2.1]octane-6-carboxylic acid?
The InChIKey is GCHYBGWYHNOZQB-QIMADWELSA-N. The full InChI is InChI=1S/C26H33ClN2O4S/c27-20-5-7-21(8-6-20)34-23-4-2-1-3-22(23)24-18-15-19(25(24)26(32)33)17-29(16-18)10-9-28(11-13-30)12-14-31/h1-8,18-19,24-25,30-31H,9-17H2,(H,32,33)/t18-,19+,24+,25-/m1/s1.
What are the key properties of (1S,5R,6S,7R)-3-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-azabicyclo[3.2.1]octane-6-carboxylic acid?
(1S,5R,6S,7R)-3-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-azabicyclo[3.2.1]octane-6-carboxylic acid has a molecular weight of 505.08 g/mol, XLogP of 3.51, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,7R)-3-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-azabicyclo[3.2.1]octane-6-carboxylic acid is sourced from PubChem (CID 102478961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).