3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]-1,3-oxazolidine-2,4-dione

C22H29N3O4 — CID 153348027

IUPAC3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]-1,3-oxazolidine-2,4-dione
SMILESCCC(=O)N1c2ccccc2[C@H](NC2CCC(N3C(=O)COC3=O)CC2)C[C@@H]1C
InChIInChI=1S/C22H29N3O4/c1-3-20(26)24-14(2)12-18(17-6-4-5-7-19(17)24)23-15-8-10-16(11-9-15)25-21(27)13-29-22(25)28/h4-7,14-16,18,23H,3,8-13H2,1-2H3/t14-,15?,16?,18+/m0/s1
InChIKeyUAQADGYXFIYFHJ-MMIPBJDJSA-N
MW399.49 g/mol
LogP3.14
Rot. Bonds4

About 3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]-1,3-oxazolidine-2,4-dione

3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]-1,3-oxazolidine-2,4-dione (PubChem CID 153348027) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]-1,3-oxazolidine-2,4-dione
PubChem CID153348027
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]-1,3-oxazolidine-2,4-dione
SMILESCCC(=O)N1c2ccccc2[C@H](NC2CCC(N3C(=O)COC3=O)CC2)C[C@@H]1C
InChIInChI=1S/C22H29N3O4/c1-3-20(26)24-14(2)12-18(17-6-4-5-7-19(17)24)23-15-8-10-16(11-9-15)25-21(27)13-29-22(25)28/h4-7,14-16,18,23H,3,8-13H2,1-2H3/t14-,15?,16?,18+/m0/s1
InChIKeyUAQADGYXFIYFHJ-MMIPBJDJSA-N
XLogP3.14
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]-1,3-oxazolidine-2,4-dione?
The IUPAC name of 3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]-1,3-oxazolidine-2,4-dione (CID 153348027) is 3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for 3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]-1,3-oxazolidine-2,4-dione?
The canonical SMILES for 3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]-1,3-oxazolidine-2,4-dione is CCC(=O)N1c2ccccc2[C@H](NC2CCC(N3C(=O)COC3=O)CC2)C[C@@H]1C.
What is the InChIKey of 3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]-1,3-oxazolidine-2,4-dione?
The InChIKey is UAQADGYXFIYFHJ-MMIPBJDJSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-3-20(26)24-14(2)12-18(17-6-4-5-7-19(17)24)23-15-8-10-16(11-9-15)25-21(27)13-29-22(25)28/h4-7,14-16,18,23H,3,8-13H2,1-2H3/t14-,15?,16?,18+/m0/s1.
What are the key properties of 3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]-1,3-oxazolidine-2,4-dione?
3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]-1,3-oxazolidine-2,4-dione has a molecular weight of 399.49 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 153348027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).