1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(2-piperidin-1-ylethyl)urea

C24H37N5O4 — CID 160615918

IUPAC1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(2-piperidin-1-ylethyl)urea
SMILESO=C(NCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)NCCN1CCCCC1
InChIInChI=1S/C24H37N5O4/c30-20-9-7-18(19-8-10-22(32)28-23(19)20)21(31)17-25-11-3-1-4-12-26-24(33)27-13-16-29-14-5-2-6-15-29/h7-10,21,25,30-31H,1-6,11-17H2,(H,28,32)(H2,26,27,33)/t21-/m0/s1
InChIKeyXNJNVQDKMHMJID-NRFANRHFSA-N
MW459.59 g/mol
LogP1.81
Rot. Bonds12

About 1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(2-piperidin-1-ylethyl)urea

1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(2-piperidin-1-ylethyl)urea (PubChem CID 160615918) has the molecular formula C24H37N5O4 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(2-piperidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(2-piperidin-1-ylethyl)urea
PubChem CID160615918
Molecular FormulaC24H37N5O4
Molecular Weight459.59 g/mol
Exact Mass459.28
IUPAC Name1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(2-piperidin-1-ylethyl)urea
SMILESO=C(NCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)NCCN1CCCCC1
InChIInChI=1S/C24H37N5O4/c30-20-9-7-18(19-8-10-22(32)28-23(19)20)21(31)17-25-11-3-1-4-12-26-24(33)27-13-16-29-14-5-2-6-15-29/h7-10,21,25,30-31H,1-6,11-17H2,(H,28,32)(H2,26,27,33)/t21-/m0/s1
InChIKeyXNJNVQDKMHMJID-NRFANRHFSA-N
XLogP1.81
TPSA129.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 51.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-5-[(1R)-1-hydroxy-2-(9-piperidin-1-ylnonylamino)ethyl]-1H-quinolin-2-one
CID 151406566
1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(3-piperidin-1-ylpropyl)urea;(2-phenylphenyl)carbamic acid
CID 159886022
2-[(3S)-1-[2-[5-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 66858217
[1-[2-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 10258934
[1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]urea
CID 91361078
5-[2-(decylamino)-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 91244472
8-hydroxy-5-[1-hydroxy-2-(propylamino)ethyl]-1H-quinolin-2-one
CID 100988088
[1-[8-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]octyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 118352826
8-hydroxy-5-[1-hydroxy-2-[9-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]ethyl]-1H-quinolin-2-one
CID 143923897
4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid
CID 118364118
8-hydroxy-5-[(1R)-1-hydroxy-2-(2-phenylethylamino)ethyl]-1H-quinolin-2-one
CID 140957131
N-benzyl-3-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]propanamide
CID 143535728

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(2-piperidin-1-ylethyl)urea?
The IUPAC name of 1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(2-piperidin-1-ylethyl)urea (CID 160615918) is 1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(2-piperidin-1-ylethyl)urea.
What is the SMILES notation for 1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(2-piperidin-1-ylethyl)urea?
The canonical SMILES for 1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(2-piperidin-1-ylethyl)urea is O=C(NCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)NCCN1CCCCC1.
What is the InChIKey of 1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(2-piperidin-1-ylethyl)urea?
The InChIKey is XNJNVQDKMHMJID-NRFANRHFSA-N. The full InChI is InChI=1S/C24H37N5O4/c30-20-9-7-18(19-8-10-22(32)28-23(19)20)21(31)17-25-11-3-1-4-12-26-24(33)27-13-16-29-14-5-2-6-15-29/h7-10,21,25,30-31H,1-6,11-17H2,(H,28,32)(H2,26,27,33)/t21-/m0/s1.
What are the key properties of 1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(2-piperidin-1-ylethyl)urea?
1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(2-piperidin-1-ylethyl)urea has a molecular weight of 459.59 g/mol, XLogP of 1.81, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(2-piperidin-1-ylethyl)urea is sourced from PubChem (CID 160615918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).