3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(dimethylamino)benzoic acid

C26H28ClN3O4 — CID 24950401

IUPAC3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(dimethylamino)benzoic acid
SMILESCN(C)c1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)nc2)CC3)cc(C(=O)O)c1
InChIInChI=1S/C26H28ClN3O4/c1-30(2)21-10-19(26(32)33)12-23(13-21)34-22-7-4-16-3-6-20(9-18(16)11-22)28-15-24(31)17-5-8-25(27)29-14-17/h4-5,7-8,10-14,20,24,28,31H,3,6,9,15H2,1-2H3,(H,32,33)/t20-,24-/m0/s1
InChIKeyOJTZAWYDEHUNFU-RDPSFJRHSA-N
MW481.98 g/mol
LogP4.47
Rot. Bonds8

About 3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(dimethylamino)benzoic acid

3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(dimethylamino)benzoic acid (PubChem CID 24950401) has the molecular formula C26H28ClN3O4 and a molecular weight of 481.98 g/mol. Its IUPAC name is 3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(dimethylamino)benzoic acid.

Molecular Properties

Compound Name3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(dimethylamino)benzoic acid
PubChem CID24950401
Molecular FormulaC26H28ClN3O4
Molecular Weight481.98 g/mol
Exact Mass481.18
IUPAC Name3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(dimethylamino)benzoic acid
SMILESCN(C)c1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)nc2)CC3)cc(C(=O)O)c1
InChIInChI=1S/C26H28ClN3O4/c1-30(2)21-10-19(26(32)33)12-23(13-21)34-22-7-4-16-3-6-20(9-18(16)11-22)28-15-24(31)17-5-8-25(27)29-14-17/h4-5,7-8,10-14,20,24,28,31H,3,6,9,15H2,1-2H3,(H,32,33)/t20-,24-/m0/s1
InChIKeyOJTZAWYDEHUNFU-RDPSFJRHSA-N
XLogP4.47
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(dimethylamino)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(dimethylamino)benzoic acid?
The IUPAC name of 3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(dimethylamino)benzoic acid (CID 24950401) is 3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(dimethylamino)benzoic acid.
What is the SMILES notation for 3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(dimethylamino)benzoic acid?
The canonical SMILES for 3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(dimethylamino)benzoic acid is CN(C)c1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)nc2)CC3)cc(C(=O)O)c1.
What is the InChIKey of 3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(dimethylamino)benzoic acid?
The InChIKey is OJTZAWYDEHUNFU-RDPSFJRHSA-N. The full InChI is InChI=1S/C26H28ClN3O4/c1-30(2)21-10-19(26(32)33)12-23(13-21)34-22-7-4-16-3-6-20(9-18(16)11-22)28-15-24(31)17-5-8-25(27)29-14-17/h4-5,7-8,10-14,20,24,28,31H,3,6,9,15H2,1-2H3,(H,32,33)/t20-,24-/m0/s1.
What are the key properties of 3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(dimethylamino)benzoic acid?
3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(dimethylamino)benzoic acid has a molecular weight of 481.98 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(dimethylamino)benzoic acid is sourced from PubChem (CID 24950401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).