3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(oxan-4-ylamino)benzoic acid

C30H33ClN2O5 — CID 24949568

IUPAC3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(oxan-4-ylamino)benzoic acid
SMILESO=C(O)c1cc(NC2CCOCC2)cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)c1
InChIInChI=1S/C30H33ClN2O5/c31-23-3-1-2-20(12-23)29(34)18-32-25-6-4-19-5-7-27(15-21(19)13-25)38-28-16-22(30(35)36)14-26(17-28)33-24-8-10-37-11-9-24/h1-3,5,7,12,14-17,24-25,29,32-34H,4,6,8-11,13,18H2,(H,35,36)/t25-,29-/m0/s1
InChIKeyUXGWTBPSWVNFHK-SVEHJYQDSA-N
MW537.06 g/mol
LogP5.60
Rot. Bonds9

About 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(oxan-4-ylamino)benzoic acid

3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(oxan-4-ylamino)benzoic acid (PubChem CID 24949568) has the molecular formula C30H33ClN2O5 and a molecular weight of 537.06 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-(oxan-4-ylamino)benzoic acid.

Molecular Properties

Compound Name3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(oxan-4-ylamino)benzoic acid
PubChem CID24949568
Molecular FormulaC30H33ClN2O5
Molecular Weight537.06 g/mol
Exact Mass536.21
IUPAC Name3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(oxan-4-ylamino)benzoic acid
SMILESO=C(O)c1cc(NC2CCOCC2)cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)c1
InChIInChI=1S/C30H33ClN2O5/c31-23-3-1-2-20(12-23)29(34)18-32-25-6-4-19-5-7-27(15-21(19)13-25)38-28-16-22(30(35)36)14-26(17-28)33-24-8-10-37-11-9-24/h1-3,5,7,12,14-17,24-25,29,32-34H,4,6,8-11,13,18H2,(H,35,36)/t25-,29-/m0/s1
InChIKeyUXGWTBPSWVNFHK-SVEHJYQDSA-N
XLogP5.60
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.06
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(oxan-4-ylamino)benzoic acid with MolForge

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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-(oxan-4-ylamino)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-(oxan-4-ylamino)benzoic acid (CID 24949568) is 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(oxan-4-ylamino)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-(oxan-4-ylamino)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-(oxan-4-ylamino)benzoic acid is O=C(O)c1cc(NC2CCOCC2)cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)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-(oxan-4-ylamino)benzoic acid?
The InChIKey is UXGWTBPSWVNFHK-SVEHJYQDSA-N. The full InChI is InChI=1S/C30H33ClN2O5/c31-23-3-1-2-20(12-23)29(34)18-32-25-6-4-19-5-7-27(15-21(19)13-25)38-28-16-22(30(35)36)14-26(17-28)33-24-8-10-37-11-9-24/h1-3,5,7,12,14-17,24-25,29,32-34H,4,6,8-11,13,18H2,(H,35,36)/t25-,29-/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-(oxan-4-ylamino)benzoic acid?
3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(oxan-4-ylamino)benzoic acid has a molecular weight of 537.06 g/mol, XLogP of 5.60, 9 rotatable bonds, 4 hydrogen bond donors, and 6 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-(oxan-4-ylamino)benzoic acid is sourced from PubChem (CID 24949568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).