benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-4-(2-ethyl-5-oxomorpholin-4-yl)-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

C42H51FN6O7 — CID 178030833

IUPACbenzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-4-(2-ethyl-5-oxomorpholin-4-yl)-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCCC1CN(C2CC3(CCN(C(=O)OCc4ccccc4)CC3)Oc3cc(NC(=O)[C@@H](NC(=O)c4ccnn4CC)C(C4CC4)C4CC4)c(F)cc32)C(=O)CO1
InChIInChI=1S/C42H51FN6O7/c1-3-29-23-48(36(50)25-54-29)34-22-42(15-18-47(19-16-42)41(53)55-24-26-8-6-5-7-9-26)56-35-21-32(31(43)20-30(34)35)45-40(52)38(37(27-10-11-27)28-12-13-28)46-39(51)33-14-17-44-49(33)4-2/h5-9,14,17,20-21,27-29,34,37-38H,3-4,10-13,15-16,18-19,22-25H2,1-2H3,(H,45,52)(H,46,51)/t29?,34?,38-/m0/s1
InChIKeyKEVDEOAEOGONKU-AUZNSPHMSA-N
MW770.90 g/mol
LogP5.85
Rot. Bonds12

About benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-4-(2-ethyl-5-oxomorpholin-4-yl)-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-4-(2-ethyl-5-oxomorpholin-4-yl)-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 178030833) has the molecular formula C42H51FN6O7 and a molecular weight of 770.90 g/mol. Its IUPAC name is benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-4-(2-ethyl-5-oxomorpholin-4-yl)-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-4-(2-ethyl-5-oxomorpholin-4-yl)-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID178030833
Molecular FormulaC42H51FN6O7
Molecular Weight770.90 g/mol
Exact Mass770.38
IUPAC Namebenzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-4-(2-ethyl-5-oxomorpholin-4-yl)-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCCC1CN(C2CC3(CCN(C(=O)OCc4ccccc4)CC3)Oc3cc(NC(=O)[C@@H](NC(=O)c4ccnn4CC)C(C4CC4)C4CC4)c(F)cc32)C(=O)CO1
InChIInChI=1S/C42H51FN6O7/c1-3-29-23-48(36(50)25-54-29)34-22-42(15-18-47(19-16-42)41(53)55-24-26-8-6-5-7-9-26)56-35-21-32(31(43)20-30(34)35)45-40(52)38(37(27-10-11-27)28-12-13-28)46-39(51)33-14-17-44-49(33)4-2/h5-9,14,17,20-21,27-29,34,37-38H,3-4,10-13,15-16,18-19,22-25H2,1-2H3,(H,45,52)(H,46,51)/t29?,34?,38-/m0/s1
InChIKeyKEVDEOAEOGONKU-AUZNSPHMSA-N
XLogP5.85
TPSA144.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.90
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-4-(2-ethyl-5-oxomorpholin-4-yl)-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

benzyl 4-amino-7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 178030786
benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluoro-4-[(2S,6S)-2-methyl-3-oxo-6-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 178030750
N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide
CID 178030816
N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-oxo-2-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]ethyl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 166470736
N-[(2S)-1-[4-[(2S,3R)-4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 169160697
benzyl 7-bromo-6-fluoro-4-[(5S)-4-(oxan-4-ylmethyl)-2-oxo-5-(trifluoromethyl)piperazin-1-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 178030847
N-[(2S)-1-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 169160783
N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 169160625
N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 169160700
N-[1,1-dicyclopropyl-3-[4-[2-(2,2-difluoroethylamino)-2-oxoethyl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 166470890
benzyl 7-bromo-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 178030777
N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide
CID 169160656

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-4-(2-ethyl-5-oxomorpholin-4-yl)-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-4-(2-ethyl-5-oxomorpholin-4-yl)-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 178030833) is benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-4-(2-ethyl-5-oxomorpholin-4-yl)-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-4-(2-ethyl-5-oxomorpholin-4-yl)-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-4-(2-ethyl-5-oxomorpholin-4-yl)-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is CCC1CN(C2CC3(CCN(C(=O)OCc4ccccc4)CC3)Oc3cc(NC(=O)[C@@H](NC(=O)c4ccnn4CC)C(C4CC4)C4CC4)c(F)cc32)C(=O)CO1.
What is the InChIKey of benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-4-(2-ethyl-5-oxomorpholin-4-yl)-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is KEVDEOAEOGONKU-AUZNSPHMSA-N. The full InChI is InChI=1S/C42H51FN6O7/c1-3-29-23-48(36(50)25-54-29)34-22-42(15-18-47(19-16-42)41(53)55-24-26-8-6-5-7-9-26)56-35-21-32(31(43)20-30(34)35)45-40(52)38(37(27-10-11-27)28-12-13-28)46-39(51)33-14-17-44-49(33)4-2/h5-9,14,17,20-21,27-29,34,37-38H,3-4,10-13,15-16,18-19,22-25H2,1-2H3,(H,45,52)(H,46,51)/t29?,34?,38-/m0/s1.
What are the key properties of benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-4-(2-ethyl-5-oxomorpholin-4-yl)-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-4-(2-ethyl-5-oxomorpholin-4-yl)-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 770.90 g/mol, XLogP of 5.85, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-4-(2-ethyl-5-oxomorpholin-4-yl)-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 178030833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).