(3S)-3-[1'-[2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

C48H57F2N10O6+ — CID 169202864

IUPAC(3S)-3-[1'-[2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
SMILESCC(=O)N1CCC(NC2CCN(CC(=O)N3CCC4(CC3)COc3c4ccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)=C(/C(N)=[N+]2\CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)C1
InChIInChI=1S/C48H56F2N10O6/c1-28(61)58-17-11-38(36(24-58)45(51)59-14-3-4-29-20-33(30-22-52-55(2)23-30)34(44(49)50)21-40(29)59)53-31-9-15-56(16-10-31)26-42(63)57-18-12-48(13-19-57)27-66-43-35-25-60(39-7-8-41(62)54-46(39)64)47(65)32(35)5-6-37(43)48/h5-6,20-23,31,39,44H,3-4,7-19,24-27H2,1-2H3,(H3,51,53,54,62,64)/p+1/t39-/m0/s1
InChIKeyBYJVAOPUBXBJIP-KDXMTYKHSA-O
MW908.04 g/mol
LogP3.25
Rot. Bonds8

About (3S)-3-[1'-[2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

(3S)-3-[1'-[2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (PubChem CID 169202864) has the molecular formula C48H57F2N10O6+ and a molecular weight of 908.04 g/mol. Its IUPAC name is (3S)-3-[1'-[2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[1'-[2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
PubChem CID169202864
Molecular FormulaC48H57F2N10O6+
Molecular Weight908.04 g/mol
Exact Mass907.44
IUPAC Name(3S)-3-[1'-[2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
SMILESCC(=O)N1CCC(NC2CCN(CC(=O)N3CCC4(CC3)COc3c4ccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)=C(/C(N)=[N+]2\CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)C1
InChIInChI=1S/C48H56F2N10O6/c1-28(61)58-17-11-38(36(24-58)45(51)59-14-3-4-29-20-33(30-22-52-55(2)23-30)34(44(49)50)21-40(29)59)53-31-9-15-56(16-10-31)26-42(63)57-18-12-48(13-19-57)27-66-43-35-25-60(39-7-8-41(62)54-46(39)64)47(65)32(35)5-6-37(43)48/h5-6,20-23,31,39,44H,3-4,7-19,24-27H2,1-2H3,(H3,51,53,54,62,64)/p+1/t39-/m0/s1
InChIKeyBYJVAOPUBXBJIP-KDXMTYKHSA-O
XLogP3.25
TPSA178.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500908.04
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3S)-3-[1'-[2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione with MolForge

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Related Compounds

6-[2-[9-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 164924083
7-methyl-1-(oxan-4-yl)-8-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136391796
3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 154690388
4-[3-[4-[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 154690389
3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-1-hydroxyhexyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 154690517
3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 162372347
3-[7-[[4-[[4-[[1-acetyl-5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162618082
3-[7-[[3-[[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 163709480
3-[6-[2-[7-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-8-methoxy-3-oxo-5,7-dihydro-1H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
CID 164922937
6-[2-[3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 164923917
6-[2-[9-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-8-methoxy-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 164924134
3-[7-[[3-[[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166982671

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1'-[2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[1'-[2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (CID 169202864) is (3S)-3-[1'-[2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[1'-[2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[1'-[2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is CC(=O)N1CCC(NC2CCN(CC(=O)N3CCC4(CC3)COc3c4ccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)=C(/C(N)=[N+]2\CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)C1.
What is the InChIKey of (3S)-3-[1'-[2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?
The InChIKey is BYJVAOPUBXBJIP-KDXMTYKHSA-O. The full InChI is InChI=1S/C48H56F2N10O6/c1-28(61)58-17-11-38(36(24-58)45(51)59-14-3-4-29-20-33(30-22-52-55(2)23-30)34(44(49)50)21-40(29)59)53-31-9-15-56(16-10-31)26-42(63)57-18-12-48(13-19-57)27-66-43-35-25-60(39-7-8-41(62)54-46(39)64)47(65)32(35)5-6-37(43)48/h5-6,20-23,31,39,44H,3-4,7-19,24-27H2,1-2H3,(H3,51,53,54,62,64)/p+1/t39-/m0/s1.
What are the key properties of (3S)-3-[1'-[2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?
(3S)-3-[1'-[2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione has a molecular weight of 908.04 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[1'-[2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 169202864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).