3-[6-[1-[2-[1-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C49H53N5O4 — CID 155769125

IUPAC3-[6-[1-[2-[1-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCCCOc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(N2CCC(CCn3cc(-c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)cn3)CC2)cc1
InChIInChI=1S/C49H53N5O4/c1-2-3-27-58-41-15-18-43-37(29-41)12-16-42(34-7-5-4-6-8-34)47(43)35-9-13-40(14-10-35)52-24-21-33(22-25-52)23-26-53-31-39(30-50-53)36-11-17-44-38(28-36)32-54(49(44)57)45-19-20-46(55)51-48(45)56/h4-11,13-15,17-18,28-31,33,42,45,47H,2-3,12,16,19-27,32H2,1H3,(H,51,55,56)/t42-,45?,47+/m1/s1
InChIKeyDLSJMHSABKHSJS-YDFKEYGRSA-N
MW775.99 g/mol
LogP8.66
Rot. Bonds12

About 3-[6-[1-[2-[1-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[2-[1-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155769125) has the molecular formula C49H53N5O4 and a molecular weight of 775.99 g/mol. Its IUPAC name is 3-[6-[1-[2-[1-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-[2-[1-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID155769125
Molecular FormulaC49H53N5O4
Molecular Weight775.99 g/mol
Exact Mass775.41
IUPAC Name3-[6-[1-[2-[1-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCCCOc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(N2CCC(CCn3cc(-c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)cn3)CC2)cc1
InChIInChI=1S/C49H53N5O4/c1-2-3-27-58-41-15-18-43-37(29-41)12-16-42(34-7-5-4-6-8-34)47(43)35-9-13-40(14-10-35)52-24-21-33(22-25-52)23-26-53-31-39(30-50-53)36-11-17-44-38(28-36)32-54(49(44)57)45-19-20-46(55)51-48(45)56/h4-11,13-15,17-18,28-31,33,42,45,47H,2-3,12,16,19-27,32H2,1H3,(H,51,55,56)/t42-,45?,47+/m1/s1
InChIKeyDLSJMHSABKHSJS-YDFKEYGRSA-N
XLogP8.66
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.99
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methoxynaphthalen-1-yl)methyl]-N-(naphthalen-1-ylmethyl)-1-(2-pyrazol-1-ylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 130375350
trans-N-(4-{2-[4-(2,3-Dihydro-benzofuran-4-yl)-piperidin-1-yl]-ethyl}-cyclohexyl)-4-pyrazol-1-yl-benzamide
CID 57385933
2-Tert-butyl-1'-(6-methoxynaphthalene-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 91937967
2-Tert-butyl-1'-(7-methoxynaphthalene-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 91937969
2-Tert-butyl-1'-(5-methoxynaphthalene-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 91937970
3-[5-[4-[2-[4-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154672198
3-[5-[(3R,5R)-4-[[2,6-dimethoxy-4-[2-methyl-4-oxo-5-(trideuteriomethyl)pyrazolo[4,3-c]pyridin-7-yl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164844131
3-[5-[7-[[4-(2,6-dimethyl-7-oxopyrazolo[3,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen
CID 168415325
1-[2-[4-fluoro-2-[(2-methyl-6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
CID 118334421
1-[2-[4-fluoro-2-[(2-methyl-6-propan-2-yl-4H-chromen-4-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
CID 134222908
3-phenylmethoxy-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139944316
4-[3-[1-[[4-[4-Amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 146598635

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[2-[1-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1-[2-[1-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155769125) is 3-[6-[1-[2-[1-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-[2-[1-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-[2-[1-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCCCOc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(N2CCC(CCn3cc(-c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)cn3)CC2)cc1.
What is the InChIKey of 3-[6-[1-[2-[1-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DLSJMHSABKHSJS-YDFKEYGRSA-N. The full InChI is InChI=1S/C49H53N5O4/c1-2-3-27-58-41-15-18-43-37(29-41)12-16-42(34-7-5-4-6-8-34)47(43)35-9-13-40(14-10-35)52-24-21-33(22-25-52)23-26-53-31-39(30-50-53)36-11-17-44-38(28-36)32-54(49(44)57)45-19-20-46(55)51-48(45)56/h4-11,13-15,17-18,28-31,33,42,45,47H,2-3,12,16,19-27,32H2,1H3,(H,51,55,56)/t42-,45?,47+/m1/s1.
What are the key properties of 3-[6-[1-[2-[1-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[1-[2-[1-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 775.99 g/mol, XLogP of 8.66, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-[2-[1-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155769125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).