3-(aminomethyl)-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)amino]ethyl]-1,2-oxazole-4-carboxamide

C25H32N6O5 — CID 146576023

IUPAC3-(aminomethyl)-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)amino]ethyl]-1,2-oxazole-4-carboxamide
SMILESCC1CCC([C@H](NC(=O)c2conc2CN)C(=O)Nc2cc3c(cn2)C2(CCOCC2)C(=O)N3)CC1
InChIInChI=1S/C25H32N6O5/c1-14-2-4-15(5-3-14)21(30-22(32)16-13-36-31-19(16)11-26)23(33)29-20-10-18-17(12-27-20)25(24(34)28-18)6-8-35-9-7-25/h10,12-15,21H,2-9,11,26H2,1H3,(H,28,34)(H,30,32)(H,27,29,33)/t14?,15?,21-/m0/s1
InChIKeyNHTBEMWADPVIQM-XFMWISLNSA-N
MW496.57 g/mol
LogP2.09
Rot. Bonds6

About 3-(aminomethyl)-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)amino]ethyl]-1,2-oxazole-4-carboxamide

3-(aminomethyl)-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)amino]ethyl]-1,2-oxazole-4-carboxamide (PubChem CID 146576023) has the molecular formula C25H32N6O5 and a molecular weight of 496.57 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)amino]ethyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)amino]ethyl]-1,2-oxazole-4-carboxamide
PubChem CID146576023
Molecular FormulaC25H32N6O5
Molecular Weight496.57 g/mol
Exact Mass496.24
IUPAC Name3-(aminomethyl)-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)amino]ethyl]-1,2-oxazole-4-carboxamide
SMILESCC1CCC([C@H](NC(=O)c2conc2CN)C(=O)Nc2cc3c(cn2)C2(CCOCC2)C(=O)N3)CC1
InChIInChI=1S/C25H32N6O5/c1-14-2-4-15(5-3-14)21(30-22(32)16-13-36-31-19(16)11-26)23(33)29-20-10-18-17(12-27-20)25(24(34)28-18)6-8-35-9-7-25/h10,12-15,21H,2-9,11,26H2,1H3,(H,28,34)(H,30,32)(H,27,29,33)/t14?,15?,21-/m0/s1
InChIKeyNHTBEMWADPVIQM-XFMWISLNSA-N
XLogP2.09
TPSA161.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-methyl-N-[1-(4-methylcyclohexyl)-2-oxo-2-[(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)amino]ethyl]-1,3-thiazole-4-carboxamide
CID 146524666
2-cyclopropyl-N-[1-(4-methylcyclohexyl)-2-oxo-2-[(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)amino]ethyl]pyrazole-3-carboxamide
CID 146524408
(2R)-2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)amino]ethyl]pyrrolidine-1-carboxamide
CID 146524739
2-[[6-(difluoromethyl)pyridazin-3-yl]amino]-2-(4-methylcyclohexyl)-N-(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)acetamide
CID 146524713
(2S)-2-[[6-(difluoromethyl)pyridazin-3-yl]amino]-2-(4-methylcyclohexyl)-N-(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)acetamide
CID 142495251
3-methyl-N-[1-(3-methylcyclopentyl)-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-1,2-oxazole-4-carboxamide
CID 146524352
N-[1-cyclooctyl-2-oxo-2-[(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)amino]ethyl]-2-methylpyrazole-3-carboxamide
CID 142495242
3-cyclobutyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[oxane-4,3'-pyrrolo[3,2-c]pyridine]-6'-yl]amino]ethyl]-1,2-oxazole-4-carboxamide
CID 150110774
N-[(2S,5S)-5-methyl-1-oxo-1-[(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)amino]octan-2-yl]-1,3-oxazole-5-carboxamide
CID 146575408
4-methyl-N-[(2S,5S)-5-methyl-1-oxo-1-[(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)amino]octan-2-yl]-1,2-oxazole-5-carboxamide
CID 146576764
N-[2-[[5-(4-chloro-1-methylpyrazol-5-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide
CID 162362323
2-cyclooctyl-2-[(5-methyl-2-pyridinyl)amino]-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide
CID 146524592

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)amino]ethyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(aminomethyl)-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)amino]ethyl]-1,2-oxazole-4-carboxamide (CID 146576023) is 3-(aminomethyl)-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)amino]ethyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(aminomethyl)-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)amino]ethyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(aminomethyl)-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)amino]ethyl]-1,2-oxazole-4-carboxamide is CC1CCC([C@H](NC(=O)c2conc2CN)C(=O)Nc2cc3c(cn2)C2(CCOCC2)C(=O)N3)CC1.
What is the InChIKey of 3-(aminomethyl)-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)amino]ethyl]-1,2-oxazole-4-carboxamide?
The InChIKey is NHTBEMWADPVIQM-XFMWISLNSA-N. The full InChI is InChI=1S/C25H32N6O5/c1-14-2-4-15(5-3-14)21(30-22(32)16-13-36-31-19(16)11-26)23(33)29-20-10-18-17(12-27-20)25(24(34)28-18)6-8-35-9-7-25/h10,12-15,21H,2-9,11,26H2,1H3,(H,28,34)(H,30,32)(H,27,29,33)/t14?,15?,21-/m0/s1.
What are the key properties of 3-(aminomethyl)-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)amino]ethyl]-1,2-oxazole-4-carboxamide?
3-(aminomethyl)-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)amino]ethyl]-1,2-oxazole-4-carboxamide has a molecular weight of 496.57 g/mol, XLogP of 2.09, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)amino]ethyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 146576023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).