1-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-isoquinolin-5-ylurea

C18H24N4O2 — CID 118783725

IUPAC1-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-isoquinolin-5-ylurea
SMILESO=C(NCCN1CCCCC1CO)Nc1cccc2cnccc12
InChIInChI=1S/C18H24N4O2/c23-13-15-5-1-2-10-22(15)11-9-20-18(24)21-17-6-3-4-14-12-19-8-7-16(14)17/h3-4,6-8,12,15,23H,1-2,5,9-11,13H2,(H2,20,21,24)
InChIKeyMILHKIFCTMKZJF-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.20
Rot. Bonds5

About 1-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-isoquinolin-5-ylurea

1-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-isoquinolin-5-ylurea (PubChem CID 118783725) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-isoquinolin-5-ylurea
PubChem CID118783725
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name1-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-isoquinolin-5-ylurea
SMILESO=C(NCCN1CCCCC1CO)Nc1cccc2cnccc12
InChIInChI=1S/C18H24N4O2/c23-13-15-5-1-2-10-22(15)11-9-20-18(24)21-17-6-3-4-14-12-19-8-7-16(14)17/h3-4,6-8,12,15,23H,1-2,5,9-11,13H2,(H2,20,21,24)
InChIKeyMILHKIFCTMKZJF-UHFFFAOYSA-N
XLogP2.20
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-naphthalen-1-ylurea
CID 95318276
1-(3-chloro-2-fluorophenyl)-3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]urea
CID 118774897
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
3-[2-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]-N,N-dimethylpropanamide
CID 125168091
2-[2-(hydroxymethyl)piperidin-1-yl]-N-naphthalen-1-ylacetamide
CID 110880917
3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]propanoic acid
CID 131943947
1-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-(6-phenoxy-3-pyridinyl)urea
CID 97454834
N-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridin-4-ylbenzamide
CID 125163852
[1-[2-[(3-fluoro-4-pyridinyl)amino]ethyl]piperidin-2-yl]methanol
CID 134711273
(3R)-3-(hydroxymethyl)-N-isoquinolin-5-ylmorpholine-4-carboxamide
CID 97433996
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-isoquinolin-5-ylpropanamide
CID 8763248
8-chloro-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]quinoline-2-carboxamide
CID 74250935

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-isoquinolin-5-ylurea (CID 118783725) is 1-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-isoquinolin-5-ylurea is O=C(NCCN1CCCCC1CO)Nc1cccc2cnccc12.
What is the InChIKey of 1-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-isoquinolin-5-ylurea?
The InChIKey is MILHKIFCTMKZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c23-13-15-5-1-2-10-22(15)11-9-20-18(24)21-17-6-3-4-14-12-19-8-7-16(14)17/h3-4,6-8,12,15,23H,1-2,5,9-11,13H2,(H2,20,21,24).
What are the key properties of 1-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-isoquinolin-5-ylurea?
1-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-isoquinolin-5-ylurea has a molecular weight of 328.42 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 118783725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).