N-ethyl-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carboxamide

C30H33N3O5 — CID 70164182

IUPACN-ethyl-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carboxamide
SMILESCCNC(=O)c1ccc2c(Oc3ccc(C[C@@H](CO)NC[C@H](O)COc4ccccc4)cc3)ccnc2c1
InChIInChI=1S/C30H33N3O5/c1-2-31-30(36)22-10-13-27-28(17-22)32-15-14-29(27)38-26-11-8-21(9-12-26)16-23(19-34)33-18-24(35)20-37-25-6-4-3-5-7-25/h3-15,17,23-24,33-35H,2,16,18-20H2,1H3,(H,31,36)/t23-,24-/m0/s1
InChIKeyHDSRQIOKTUBIGC-ZEQRLZLVSA-N
MW515.61 g/mol
LogP3.71
Rot. Bonds13

About N-ethyl-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carboxamide

N-ethyl-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carboxamide (PubChem CID 70164182) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is N-ethyl-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carboxamide
PubChem CID70164182
Molecular FormulaC30H33N3O5
Molecular Weight515.61 g/mol
Exact Mass515.24
IUPAC NameN-ethyl-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carboxamide
SMILESCCNC(=O)c1ccc2c(Oc3ccc(C[C@@H](CO)NC[C@H](O)COc4ccccc4)cc3)ccnc2c1
InChIInChI=1S/C30H33N3O5/c1-2-31-30(36)22-10-13-27-28(17-22)32-15-14-29(27)38-26-11-8-21(9-12-26)16-23(19-34)33-18-24(35)20-37-25-6-4-3-5-7-25/h3-15,17,23-24,33-35H,2,16,18-20H2,1H3,(H,31,36)/t23-,24-/m0/s1
InChIKeyHDSRQIOKTUBIGC-ZEQRLZLVSA-N
XLogP3.71
TPSA112.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-ethyl-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carboxamide with MolForge

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Related Compounds

sodium 2-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]acetate
CID 70164492
ethyl 4-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]butanoate;dihydrochloride
CID 70163766
sodium;hydride;2-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-8-carbonyl]amino]acetic acid
CID 173270847
4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide;dihydrochloride
CID 70164451
4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide
CID 70166280
4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N-ethylsulfonylquinoline-7-carboxamide
CID 70164998
4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-propylquinoline-7-carboxamide
CID 70164525
4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N,N-dimethylquinoline-7-carboxamide
CID 70163937
2-[4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]oxybutanoic acid;dihydrochloride
CID 70163794
(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-quinolin-3-yloxyphenyl)propan-1-ol
CID 57226983
4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]quinoline-7-carboxylic acid
CID 70163177
ethyl N-[4-[4-[(2S)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]carbamate;dihydrochloride
CID 70166002

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carboxamide?
The IUPAC name of N-ethyl-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carboxamide (CID 70164182) is N-ethyl-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carboxamide.
What is the SMILES notation for N-ethyl-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carboxamide?
The canonical SMILES for N-ethyl-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carboxamide is CCNC(=O)c1ccc2c(Oc3ccc(C[C@@H](CO)NC[C@H](O)COc4ccccc4)cc3)ccnc2c1.
What is the InChIKey of N-ethyl-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carboxamide?
The InChIKey is HDSRQIOKTUBIGC-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-2-31-30(36)22-10-13-27-28(17-22)32-15-14-29(27)38-26-11-8-21(9-12-26)16-23(19-34)33-18-24(35)20-37-25-6-4-3-5-7-25/h3-15,17,23-24,33-35H,2,16,18-20H2,1H3,(H,31,36)/t23-,24-/m0/s1.
What are the key properties of N-ethyl-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carboxamide?
N-ethyl-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carboxamide has a molecular weight of 515.61 g/mol, XLogP of 3.71, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carboxamide is sourced from PubChem (CID 70164182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).