N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide

C25H26N4O3 — CID 170754442

IUPACN-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide
SMILESCn1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)C4CC5CCCC5N4)cc3)cc21
InChIInChI=1S/C25H26N4O3/c1-29-22-13-17(9-10-23(22)32-25(29)31)16-7-5-15(6-8-16)11-19(14-26)27-24(30)21-12-18-3-2-4-20(18)28-21/h5-10,13,18-21,28H,2-4,11-12H2,1H3,(H,27,30)
InChIKeyJHTHRKJVOODGFH-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.88
Rot. Bonds5

About N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide

N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide (PubChem CID 170754442) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide
PubChem CID170754442
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC NameN-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide
SMILESCn1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)C4CC5CCCC5N4)cc3)cc21
InChIInChI=1S/C25H26N4O3/c1-29-22-13-17(9-10-23(22)32-25(29)31)16-7-5-15(6-8-16)11-19(14-26)27-24(30)21-12-18-3-2-4-20(18)28-21/h5-10,13,18-21,28H,2-4,11-12H2,1H3,(H,27,30)
InChIKeyJHTHRKJVOODGFH-UHFFFAOYSA-N
XLogP2.88
TPSA100.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide with MolForge

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Related Compounds

(1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 170754438
N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 175985997
(2R,3aS,6aR)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide
CID 170754294
N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]cyclohexanecarboxamide
CID 170754468
3-amino-N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-4-hydroxycyclopentane-1-carboxamide
CID 170754272
CID 170754659
CID 170754659
N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 123465614
3-amino-N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 170754401
(2R,3aS,6aR)-N-[(1S)-2-[4-[2-[5-[4-[(2S)-2-[[(2S,3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carbonyl]amino]-2-cyanoethyl]phenyl]-3-methyl-2-oxo-1,3-benzoxazol-7-yl]-4-cyanophenyl]phenyl]-1-cyanoethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide
CID 170754498
(2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6,6-dimethyl-1,4-oxazepane-2-carboxamide
CID 170031046
(2S,6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-1,4-oxazepane-2-carboxamide
CID 170754348
(6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-5-oxa-8-azaspiro[2.6]nonane-6-carboxamide
CID 163209500

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide?
The IUPAC name of N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide (CID 170754442) is N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide.
What is the SMILES notation for N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide?
The canonical SMILES for N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide is Cn1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)C4CC5CCCC5N4)cc3)cc21.
What is the InChIKey of N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide?
The InChIKey is JHTHRKJVOODGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-29-22-13-17(9-10-23(22)32-25(29)31)16-7-5-15(6-8-16)11-19(14-26)27-24(30)21-12-18-3-2-4-20(18)28-21/h5-10,13,18-21,28H,2-4,11-12H2,1H3,(H,27,30).
What are the key properties of N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide?
N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide is sourced from PubChem (CID 170754442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).