1-[(2R)-2-hydroxy-3,3-dimethylbutyl]-3-isoquinolin-5-ylurea

C16H21N3O2 — CID 95329190

IUPAC1-[(2R)-2-hydroxy-3,3-dimethylbutyl]-3-isoquinolin-5-ylurea
SMILESCC(C)(C)[C@@H](O)CNC(=O)Nc1cccc2cnccc12
InChIInChI=1S/C16H21N3O2/c1-16(2,3)14(20)10-18-15(21)19-13-6-4-5-11-9-17-8-7-12(11)13/h4-9,14,20H,10H2,1-3H3,(H2,18,19,21)/t14-/m0/s1
InChIKeyQALJDTALOOEBHH-AWEZNQCLSA-N
MW287.36 g/mol
LogP2.76
Rot. Bonds3

About 1-[(2R)-2-hydroxy-3,3-dimethylbutyl]-3-isoquinolin-5-ylurea

1-[(2R)-2-hydroxy-3,3-dimethylbutyl]-3-isoquinolin-5-ylurea (PubChem CID 95329190) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[(2R)-2-hydroxy-3,3-dimethylbutyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[(2R)-2-hydroxy-3,3-dimethylbutyl]-3-isoquinolin-5-ylurea
PubChem CID95329190
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-[(2R)-2-hydroxy-3,3-dimethylbutyl]-3-isoquinolin-5-ylurea
SMILESCC(C)(C)[C@@H](O)CNC(=O)Nc1cccc2cnccc12
InChIInChI=1S/C16H21N3O2/c1-16(2,3)14(20)10-18-15(21)19-13-6-4-5-11-9-17-8-7-12(11)13/h4-9,14,20H,10H2,1-3H3,(H2,18,19,21)/t14-/m0/s1
InChIKeyQALJDTALOOEBHH-AWEZNQCLSA-N
XLogP2.76
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
3-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid
CID 64701832
N-isoquinolin-5-yl-3,3-dimethylbutanamide
CID 29371824
2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid
CID 61204115
2-amino-N-isoquinolin-5-yl-2-methylpropanamide
CID 61264999
3-(isoquinolin-8-ylcarbamoylamino)-2-methoxypropanoic acid
CID 106110351
1-isoquinolin-5-yl-3-[(3-methylphenyl)methyl]urea
CID 10334463
1-(2-hydroxy-3,3-dimethylbutyl)-3-(2-methylphenyl)urea
CID 111430906
tert-butyl N-[(2S)-3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate
CID 129379308
1-(2-hydroxypropyl)-3-naphthalen-1-ylurea
CID 17468556
(2R)-2-amino-N-isoquinolin-5-ylpentanamide
CID 107568420
(2S)-3-hydroxy-2-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61204121

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-hydroxy-3,3-dimethylbutyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[(2R)-2-hydroxy-3,3-dimethylbutyl]-3-isoquinolin-5-ylurea (CID 95329190) is 1-[(2R)-2-hydroxy-3,3-dimethylbutyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[(2R)-2-hydroxy-3,3-dimethylbutyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[(2R)-2-hydroxy-3,3-dimethylbutyl]-3-isoquinolin-5-ylurea is CC(C)(C)[C@@H](O)CNC(=O)Nc1cccc2cnccc12.
What is the InChIKey of 1-[(2R)-2-hydroxy-3,3-dimethylbutyl]-3-isoquinolin-5-ylurea?
The InChIKey is QALJDTALOOEBHH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(2,3)14(20)10-18-15(21)19-13-6-4-5-11-9-17-8-7-12(11)13/h4-9,14,20H,10H2,1-3H3,(H2,18,19,21)/t14-/m0/s1.
What are the key properties of 1-[(2R)-2-hydroxy-3,3-dimethylbutyl]-3-isoquinolin-5-ylurea?
1-[(2R)-2-hydroxy-3,3-dimethylbutyl]-3-isoquinolin-5-ylurea has a molecular weight of 287.36 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-hydroxy-3,3-dimethylbutyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 95329190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).