4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide;dihydrochloride

About 4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide;dihydrochloride

4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide;dihydrochloride (PubChem CID 70164451) has the molecular formula C30H34Cl3N3O5 and a molecular weight of 622.98 g/mol. Its IUPAC name is 4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide;dihydrochloride.

Molecular Properties

Compound Name	4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide;dihydrochloride
PubChem CID	70164451
Molecular Formula	C30H34Cl3N3O5
Molecular Weight	622.98 g/mol
Exact Mass	621.16
IUPAC Name	4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide;dihydrochloride
SMILES	COCCNC(=O)c1ccc2c(Oc3ccc(C[C@@H](CO)NC[C@@H](O)c4cccc(Cl)c4)cc3)ccnc2c1.Cl.Cl
InChI	InChI=1S/C30H32ClN3O5.2ClH/c1-38-14-13-33-30(37)22-7-10-26-27(17-22)32-12-11-29(26)39-25-8-5-20(6-9-25)15-24(19-35)34-18-28(36)21-3-2-4-23(31)16-21;;/h2-12,16-17,24,28,34-36H,13-15,18-19H2,1H3,(H,33,37);2*1H/t24-,28+;;/m0../s1
InChIKey	MXRDSAUBCOWZTN-BSRMJOFQSA-N
XLogP	5.13
TPSA	112.94 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	13
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.98
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide;dihydrochloride?

The IUPAC name of 4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide;dihydrochloride (CID 70164451) is 4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide;dihydrochloride.

What is the SMILES notation for 4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide;dihydrochloride?

The canonical SMILES for 4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide;dihydrochloride is COCCNC(=O)c1ccc2c(Oc3ccc(C[C@@H](CO)NC[C@@H](O)c4cccc(Cl)c4)cc3)ccnc2c1.Cl.Cl.

What is the InChIKey of 4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide;dihydrochloride?

The InChIKey is MXRDSAUBCOWZTN-BSRMJOFQSA-N. The full InChI is InChI=1S/C30H32ClN3O5.2ClH/c1-38-14-13-33-30(37)22-7-10-26-27(17-22)32-12-11-29(26)39-25-8-5-20(6-9-25)15-24(19-35)34-18-28(36)21-3-2-4-23(31)16-21;;/h2-12,16-17,24,28,34-36H,13-15,18-19H2,1H3,(H,33,37);2*1H/t24-,28+;;/m0../s1.

What are the key properties of 4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide;dihydrochloride?

4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide;dihydrochloride has a molecular weight of 622.98 g/mol, XLogP of 5.13, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide;dihydrochloride is sourced from PubChem (CID 70164451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).