1-[[(2R,4S)-2-methyloxan-4-yl]methyl]-3-quinolin-8-ylurea

C17H21N3O2 — CID 97255277

IUPAC1-[[(2R,4S)-2-methyloxan-4-yl]methyl]-3-quinolin-8-ylurea
SMILESC[C@@H]1C[C@@H](CNC(=O)Nc2cccc3cccnc23)CCO1
InChIInChI=1S/C17H21N3O2/c1-12-10-13(7-9-22-12)11-19-17(21)20-15-6-2-4-14-5-3-8-18-16(14)15/h2-6,8,12-13H,7,9-11H2,1H3,(H2,19,20,21)/t12-,13+/m1/s1
InChIKeyGYPZAVPZEHQNCY-OLZOCXBDSA-N
MW299.37 g/mol
LogP3.17
Rot. Bonds3

About 1-[[(2R,4S)-2-methyloxan-4-yl]methyl]-3-quinolin-8-ylurea

1-[[(2R,4S)-2-methyloxan-4-yl]methyl]-3-quinolin-8-ylurea (PubChem CID 97255277) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[[(2R,4S)-2-methyloxan-4-yl]methyl]-3-quinolin-8-ylurea.

Molecular Properties

Compound Name1-[[(2R,4S)-2-methyloxan-4-yl]methyl]-3-quinolin-8-ylurea
PubChem CID97255277
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-[[(2R,4S)-2-methyloxan-4-yl]methyl]-3-quinolin-8-ylurea
SMILESC[C@@H]1C[C@@H](CNC(=O)Nc2cccc3cccnc23)CCO1
InChIInChI=1S/C17H21N3O2/c1-12-10-13(7-9-22-12)11-19-17(21)20-15-6-2-4-14-5-3-8-18-16(14)15/h2-6,8,12-13H,7,9-11H2,1H3,(H2,19,20,21)/t12-,13+/m1/s1
InChIKeyGYPZAVPZEHQNCY-OLZOCXBDSA-N
XLogP3.17
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-propyl-3-quinolin-8-ylurea
CID 13078451
1-(2-hydroxypropyl)-3-quinolin-8-ylurea
CID 47032842
3-[(3-methylcyclopentyl)methylcarbamoylamino]pyridine-2-carboxylic acid
CID 107414579
2-methyl-N-(quinolin-8-ylmethyl)oxan-4-amine
CID 81428245
1-(oxolan-3-yl)-3-quinolin-8-ylurea
CID 115759047
1-(2-methoxy-3-pyridinyl)-3-[[(3R)-oxolan-3-yl]methyl]urea
CID 94178810
N-quinolin-8-yloxane-2-carboxamide
CID 110863491
3-(oxolan-3-ylmethylcarbamoylamino)pyridine-2-carboxylic acid
CID 104743585
2-[(quinolin-8-ylcarbamoylamino)methyl]butanoic acid
CID 65219312
1-(furan-3-ylmethyl)-3-quinolin-8-ylurea
CID 47219536
1-[[1-(4-methylphenyl)cyclopropyl]methyl]-3-quinolin-8-ylurea
CID 113214114
2-N,3-N-di(quinolin-8-yl)bicyclo[2.2.1]heptane-2,3-dicarboxamide
CID 135023876

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S)-2-methyloxan-4-yl]methyl]-3-quinolin-8-ylurea?
The IUPAC name of 1-[[(2R,4S)-2-methyloxan-4-yl]methyl]-3-quinolin-8-ylurea (CID 97255277) is 1-[[(2R,4S)-2-methyloxan-4-yl]methyl]-3-quinolin-8-ylurea.
What is the SMILES notation for 1-[[(2R,4S)-2-methyloxan-4-yl]methyl]-3-quinolin-8-ylurea?
The canonical SMILES for 1-[[(2R,4S)-2-methyloxan-4-yl]methyl]-3-quinolin-8-ylurea is C[C@@H]1C[C@@H](CNC(=O)Nc2cccc3cccnc23)CCO1.
What is the InChIKey of 1-[[(2R,4S)-2-methyloxan-4-yl]methyl]-3-quinolin-8-ylurea?
The InChIKey is GYPZAVPZEHQNCY-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-10-13(7-9-22-12)11-19-17(21)20-15-6-2-4-14-5-3-8-18-16(14)15/h2-6,8,12-13H,7,9-11H2,1H3,(H2,19,20,21)/t12-,13+/m1/s1.
What are the key properties of 1-[[(2R,4S)-2-methyloxan-4-yl]methyl]-3-quinolin-8-ylurea?
1-[[(2R,4S)-2-methyloxan-4-yl]methyl]-3-quinolin-8-ylurea has a molecular weight of 299.37 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S)-2-methyloxan-4-yl]methyl]-3-quinolin-8-ylurea is sourced from PubChem (CID 97255277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).