(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl]imidazol-4-one

C28H39N5O — CID 58646315

IUPAC(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl]imidazol-4-one
SMILESCN1C(=O)[C@@](CCC2CCCCC2)(CC2CCC[C@@H](Nc3ccc4ccccc4n3)C2)N=C1N
InChIInChI=1S/C28H39N5O/c1-33-26(34)28(32-27(33)29,17-16-20-8-3-2-4-9-20)19-21-10-7-12-23(18-21)30-25-15-14-22-11-5-6-13-24(22)31-25/h5-6,11,13-15,20-21,23H,2-4,7-10,12,16-19H2,1H3,(H2,29,32)(H,30,31)/t21?,23-,28-/m1/s1
InChIKeyXBQKWFZOPAEITA-FYNBBIHMSA-N
MW461.65 g/mol
LogP5.48
Rot. Bonds7

About (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl]imidazol-4-one

(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl]imidazol-4-one (PubChem CID 58646315) has the molecular formula C28H39N5O and a molecular weight of 461.65 g/mol. Its IUPAC name is (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl]imidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl]imidazol-4-one
PubChem CID58646315
Molecular FormulaC28H39N5O
Molecular Weight461.65 g/mol
Exact Mass461.32
IUPAC Name(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl]imidazol-4-one
SMILESCN1C(=O)[C@@](CCC2CCCCC2)(CC2CCC[C@@H](Nc3ccc4ccccc4n3)C2)N=C1N
InChIInChI=1S/C28H39N5O/c1-33-26(34)28(32-27(33)29,17-16-20-8-3-2-4-9-20)19-21-10-7-12-23(18-21)30-25-15-14-22-11-5-6-13-24(22)31-25/h5-6,11,13-15,20-21,23H,2-4,7-10,12,16-19H2,1H3,(H2,29,32)(H,30,31)/t21?,23-,28-/m1/s1
InChIKeyXBQKWFZOPAEITA-FYNBBIHMSA-N
XLogP5.48
TPSA83.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl]imidazol-4-one?
The IUPAC name of (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl]imidazol-4-one (CID 58646315) is (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl]imidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl]imidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl]imidazol-4-one is CN1C(=O)[C@@](CCC2CCCCC2)(CC2CCC[C@@H](Nc3ccc4ccccc4n3)C2)N=C1N.
What is the InChIKey of (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl]imidazol-4-one?
The InChIKey is XBQKWFZOPAEITA-FYNBBIHMSA-N. The full InChI is InChI=1S/C28H39N5O/c1-33-26(34)28(32-27(33)29,17-16-20-8-3-2-4-9-20)19-21-10-7-12-23(18-21)30-25-15-14-22-11-5-6-13-24(22)31-25/h5-6,11,13-15,20-21,23H,2-4,7-10,12,16-19H2,1H3,(H2,29,32)(H,30,31)/t21?,23-,28-/m1/s1.
What are the key properties of (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl]imidazol-4-one?
(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl]imidazol-4-one has a molecular weight of 461.65 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl]imidazol-4-one is sourced from PubChem (CID 58646315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).