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

C27H29ClN2O4 — CID 24950061

IUPAC3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-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)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1
InChIInChI=1S/C27H29ClN2O4/c1-30(2)23-12-20(27(32)33)14-25(15-23)34-24-9-7-17-6-8-22(11-19(17)13-24)29-16-26(31)18-4-3-5-21(28)10-18/h3-5,7,9-10,12-15,22,26,29,31H,6,8,11,16H2,1-2H3,(H,32,33)/t22-,26-/m0/s1
InChIKeyKUTUYKMEQJYEPW-NVQXNPDNSA-N
MW480.99 g/mol
LogP5.08
Rot. Bonds8

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

3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(dimethylamino)benzoic acid (PubChem CID 24950061) has the molecular formula C27H29ClN2O4 and a molecular weight of 480.99 g/mol. Its IUPAC name is 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(dimethylamino)benzoic acid.

Molecular Properties

Compound Name3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(dimethylamino)benzoic acid
PubChem CID24950061
Molecular FormulaC27H29ClN2O4
Molecular Weight480.99 g/mol
Exact Mass480.18
IUPAC Name3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-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)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1
InChIInChI=1S/C27H29ClN2O4/c1-30(2)23-12-20(27(32)33)14-25(15-23)34-24-9-7-17-6-8-22(11-19(17)13-24)29-16-26(31)18-4-3-5-21(28)10-18/h3-5,7,9-10,12-15,22,26,29,31H,6,8,11,16H2,1-2H3,(H,32,33)/t22-,26-/m0/s1
InChIKeyKUTUYKMEQJYEPW-NVQXNPDNSA-N
XLogP5.08
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.99
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(dimethylamino)benzoic acid?
The IUPAC name of 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(dimethylamino)benzoic acid (CID 24950061) is 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-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-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(dimethylamino)benzoic acid?
The canonical SMILES for 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-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)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1.
What is the InChIKey of 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(dimethylamino)benzoic acid?
The InChIKey is KUTUYKMEQJYEPW-NVQXNPDNSA-N. The full InChI is InChI=1S/C27H29ClN2O4/c1-30(2)23-12-20(27(32)33)14-25(15-23)34-24-9-7-17-6-8-22(11-19(17)13-24)29-16-26(31)18-4-3-5-21(28)10-18/h3-5,7,9-10,12-15,22,26,29,31H,6,8,11,16H2,1-2H3,(H,32,33)/t22-,26-/m0/s1.
What are the key properties of 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(dimethylamino)benzoic acid?
3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(dimethylamino)benzoic acid has a molecular weight of 480.99 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(dimethylamino)benzoic acid is sourced from PubChem (CID 24950061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).