ethyl 4-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]butanoate;dihydrochloride

About ethyl 4-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]butanoate;dihydrochloride

ethyl 4-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]butanoate;dihydrochloride (PubChem CID 70163766) has the molecular formula C34H41Cl2N3O7 and a molecular weight of 674.62 g/mol. Its IUPAC name is ethyl 4-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]butanoate;dihydrochloride.

Molecular Properties

Compound Name	ethyl 4-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]butanoate;dihydrochloride
PubChem CID	70163766
Molecular Formula	C34H41Cl2N3O7
Molecular Weight	674.62 g/mol
Exact Mass	673.23
IUPAC Name	ethyl 4-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]butanoate;dihydrochloride
SMILES	CCOC(=O)CCCNC(=O)c1ccc2c(Oc3ccc(C[C@@H](CO)NC[C@H](O)COc4ccccc4)cc3)ccnc2c1.Cl.Cl
InChI	InChI=1S/C34H39N3O7.2ClH/c1-2-42-33(40)9-6-17-36-34(41)25-12-15-30-31(20-25)35-18-16-32(30)44-29-13-10-24(11-14-29)19-26(22-38)37-21-27(39)23-43-28-7-4-3-5-8-28;;/h3-5,7-8,10-16,18,20,26-27,37-39H,2,6,9,17,19,21-23H2,1H3,(H,36,41);2*1H/t26-,27-;;/m0../s1
InChIKey	BNJVVOPUEOBWNE-OKOKNOAKSA-N
XLogP	4.88
TPSA	139.24 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	17
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.62
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]butanoate;dihydrochloride?

The IUPAC name of ethyl 4-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]butanoate;dihydrochloride (CID 70163766) is ethyl 4-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]butanoate;dihydrochloride.

What is the SMILES notation for ethyl 4-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]butanoate;dihydrochloride?

The canonical SMILES for ethyl 4-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]butanoate;dihydrochloride is CCOC(=O)CCCNC(=O)c1ccc2c(Oc3ccc(C[C@@H](CO)NC[C@H](O)COc4ccccc4)cc3)ccnc2c1.Cl.Cl.

What is the InChIKey of ethyl 4-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]butanoate;dihydrochloride?

The InChIKey is BNJVVOPUEOBWNE-OKOKNOAKSA-N. The full InChI is InChI=1S/C34H39N3O7.2ClH/c1-2-42-33(40)9-6-17-36-34(41)25-12-15-30-31(20-25)35-18-16-32(30)44-29-13-10-24(11-14-29)19-26(22-38)37-21-27(39)23-43-28-7-4-3-5-8-28;;/h3-5,7-8,10-16,18,20,26-27,37-39H,2,6,9,17,19,21-23H2,1H3,(H,36,41);2*1H/t26-,27-;;/m0../s1.

What are the key properties of ethyl 4-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]butanoate;dihydrochloride?

ethyl 4-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]butanoate;dihydrochloride has a molecular weight of 674.62 g/mol, XLogP of 4.88, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]butanoate;dihydrochloride is sourced from PubChem (CID 70163766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).