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

C30H35Cl3N2O5 — CID 24949567

IUPAC3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(oxan-4-ylamino)benzoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1cc(NC2CCOCC2)cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)c1
InChIInChI=1S/C30H33ClN2O5.2ClH/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);2*1H/t25-,29-;;/m0../s1
InChIKeyUYAYQVHZCHGYAP-ONDRTAGVSA-N
MW609.98 g/mol
LogP6.45
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;dihydrochloride

3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(oxan-4-ylamino)benzoic acid;dihydrochloride (PubChem CID 24949567) has the molecular formula C30H35Cl3N2O5 and a molecular weight of 609.98 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;dihydrochloride.

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;dihydrochloride
PubChem CID24949567
Molecular FormulaC30H35Cl3N2O5
Molecular Weight609.98 g/mol
Exact Mass608.16
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;dihydrochloride
SMILESCl.Cl.O=C(O)c1cc(NC2CCOCC2)cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)c1
InChIInChI=1S/C30H33ClN2O5.2ClH/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);2*1H/t25-,29-;;/m0../s1
InChIKeyUYAYQVHZCHGYAP-ONDRTAGVSA-N
XLogP6.45
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.98
LogP ≤ 56.45
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;dihydrochloride 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;dihydrochloride?
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;dihydrochloride (CID 24949567) 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;dihydrochloride.
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;dihydrochloride?
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;dihydrochloride is Cl.Cl.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;dihydrochloride?
The InChIKey is UYAYQVHZCHGYAP-ONDRTAGVSA-N. The full InChI is InChI=1S/C30H33ClN2O5.2ClH/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);2*1H/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;dihydrochloride?
3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(oxan-4-ylamino)benzoic acid;dihydrochloride has a molecular weight of 609.98 g/mol, XLogP of 6.45, 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;dihydrochloride is sourced from PubChem (CID 24949567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).