(2S)-3-cyclohexyl-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)pyrrolidine-2-carboxamide

C23H29N3O3 — CID 126493482

IUPAC(2S)-3-cyclohexyl-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)pyrrolidine-2-carboxamide
SMILESCC1(C)OC(=O)c2cc3cc(NC(=O)[C@H]4NCCC4C4CCCCC4)ccc3n21
InChIInChI=1S/C23H29N3O3/c1-23(2)26-18-9-8-16(12-15(18)13-19(26)22(28)29-23)25-21(27)20-17(10-11-24-20)14-6-4-3-5-7-14/h8-9,12-14,17,20,24H,3-7,10-11H2,1-2H3,(H,25,27)/t17?,20-/m0/s1
InChIKeyVBXKKCQUGVXIOJ-OZBJMMHXSA-N
MW395.50 g/mol
LogP4.00
Rot. Bonds3

About (2S)-3-cyclohexyl-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)pyrrolidine-2-carboxamide

(2S)-3-cyclohexyl-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)pyrrolidine-2-carboxamide (PubChem CID 126493482) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)pyrrolidine-2-carboxamide
PubChem CID126493482
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(2S)-3-cyclohexyl-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)pyrrolidine-2-carboxamide
SMILESCC1(C)OC(=O)c2cc3cc(NC(=O)[C@H]4NCCC4C4CCCCC4)ccc3n21
InChIInChI=1S/C23H29N3O3/c1-23(2)26-18-9-8-16(12-15(18)13-19(26)22(28)29-23)25-21(27)20-17(10-11-24-20)14-6-4-3-5-7-14/h8-9,12-14,17,20,24H,3-7,10-11H2,1-2H3,(H,25,27)/t17?,20-/m0/s1
InChIKeyVBXKKCQUGVXIOJ-OZBJMMHXSA-N
XLogP4.00
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-methyl-1-(trideuteriomethyl)-[1,3]oxazolo[3,4-a]indol-3-one
CID 157387308
(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)carbamic acid
CID 122698425
(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 91824794
ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 130409953
4-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid
CID 118101089
ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 126493458
methyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate;hydrochloride
CID 118088806
3-(2-methoxyethoxy)propyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118089212
(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)-3-(4-methoxycyclohexyl)pyrrolidine-2-carboxamide
CID 122698345
[4-[(2S,3S)-2-[[1,1-bis(fluoromethyl)-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl]carbamoyl]-3-cyclohexylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid
CID 122698358
1,3-diethoxypropan-2-yl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate;hydrochloride
CID 118088905
[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118090036

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-3-cyclohexyl-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)pyrrolidine-2-carboxamide (CID 126493482) is (2S)-3-cyclohexyl-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-3-cyclohexyl-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-3-cyclohexyl-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)pyrrolidine-2-carboxamide is CC1(C)OC(=O)c2cc3cc(NC(=O)[C@H]4NCCC4C4CCCCC4)ccc3n21.
What is the InChIKey of (2S)-3-cyclohexyl-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)pyrrolidine-2-carboxamide?
The InChIKey is VBXKKCQUGVXIOJ-OZBJMMHXSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-23(2)26-18-9-8-16(12-15(18)13-19(26)22(28)29-23)25-21(27)20-17(10-11-24-20)14-6-4-3-5-7-14/h8-9,12-14,17,20,24H,3-7,10-11H2,1-2H3,(H,25,27)/t17?,20-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)pyrrolidine-2-carboxamide?
(2S)-3-cyclohexyl-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)pyrrolidine-2-carboxamide has a molecular weight of 395.50 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 126493482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).