N-(2-hydroxyethyl)-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]propyl]phenoxy]quinoline-8-carboxamide

C32H34N4O6 — CID 70163929

IUPACN-(2-hydroxyethyl)-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]propyl]phenoxy]quinoline-8-carboxamide
SMILESO=C(NCCO)c1cccc2c(Oc3ccc(C[C@@H](CO)NC[C@H](O)COc4cccc5[nH]ccc45)cc3)ccnc12
InChIInChI=1S/C32H34N4O6/c37-16-15-35-32(40)27-4-1-3-26-30(12-14-34-31(26)27)42-24-9-7-21(8-10-24)17-22(19-38)36-18-23(39)20-41-29-6-2-5-28-25(29)11-13-33-28/h1-14,22-23,33,36-39H,15-20H2,(H,35,40)/t22-,23-/m0/s1
InChIKeyCCWFORBEECFMJU-GOTSBHOMSA-N
MW570.65 g/mol
LogP3.16
Rot. Bonds14

About N-(2-hydroxyethyl)-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]propyl]phenoxy]quinoline-8-carboxamide

N-(2-hydroxyethyl)-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]propyl]phenoxy]quinoline-8-carboxamide (PubChem CID 70163929) has the molecular formula C32H34N4O6 and a molecular weight of 570.65 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]propyl]phenoxy]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]propyl]phenoxy]quinoline-8-carboxamide
PubChem CID70163929
Molecular FormulaC32H34N4O6
Molecular Weight570.65 g/mol
Exact Mass570.25
IUPAC NameN-(2-hydroxyethyl)-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]propyl]phenoxy]quinoline-8-carboxamide
SMILESO=C(NCCO)c1cccc2c(Oc3ccc(C[C@@H](CO)NC[C@H](O)COc4cccc5[nH]ccc45)cc3)ccnc12
InChIInChI=1S/C32H34N4O6/c37-16-15-35-32(40)27-4-1-3-26-30(12-14-34-31(26)27)42-24-9-7-21(8-10-24)17-22(19-38)36-18-23(39)20-41-29-6-2-5-28-25(29)11-13-33-28/h1-14,22-23,33,36-39H,15-20H2,(H,35,40)/t22-,23-/m0/s1
InChIKeyCCWFORBEECFMJU-GOTSBHOMSA-N
XLogP3.16
TPSA148.96 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 53.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]propyl]phenoxy]quinoline-8-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]propyl]phenoxy]quinoline-8-carboxamide (CID 70163929) is N-(2-hydroxyethyl)-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]propyl]phenoxy]quinoline-8-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]propyl]phenoxy]quinoline-8-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]propyl]phenoxy]quinoline-8-carboxamide is O=C(NCCO)c1cccc2c(Oc3ccc(C[C@@H](CO)NC[C@H](O)COc4cccc5[nH]ccc45)cc3)ccnc12.
What is the InChIKey of N-(2-hydroxyethyl)-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]propyl]phenoxy]quinoline-8-carboxamide?
The InChIKey is CCWFORBEECFMJU-GOTSBHOMSA-N. The full InChI is InChI=1S/C32H34N4O6/c37-16-15-35-32(40)27-4-1-3-26-30(12-14-34-31(26)27)42-24-9-7-21(8-10-24)17-22(19-38)36-18-23(39)20-41-29-6-2-5-28-25(29)11-13-33-28/h1-14,22-23,33,36-39H,15-20H2,(H,35,40)/t22-,23-/m0/s1.
What are the key properties of N-(2-hydroxyethyl)-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]propyl]phenoxy]quinoline-8-carboxamide?
N-(2-hydroxyethyl)-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]propyl]phenoxy]quinoline-8-carboxamide has a molecular weight of 570.65 g/mol, XLogP of 3.16, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]propyl]phenoxy]quinoline-8-carboxamide is sourced from PubChem (CID 70163929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).