tert-butyl N-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-[4-[[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]carbamate

C37H38FN7O6 — CID 177335201

IUPACtert-butyl N-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-[4-[[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccc(CNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)c(F)c1)C1CCN(c2ccc(C#N)cn2)CC1
InChIInChI=1S/C37H38FN7O6/c1-37(2,3)51-36(50)43-32(22-13-15-44(16-14-22)29-11-7-21(18-39)19-41-29)23-8-9-24(26(38)17-23)20-40-27-6-4-5-25-31(27)35(49)45(34(25)48)28-10-12-30(46)42-33(28)47/h4-9,11,17,19,22,28,32,40H,10,12-16,20H2,1-3H3,(H,43,50)(H,42,46,47)/t28-,32?/m0/s1
InChIKeyXQMDPCIDIRHSPW-MLAKCTNMSA-N
MW695.75 g/mol
LogP4.59
Rot. Bonds8

About tert-butyl N-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-[4-[[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]carbamate

tert-butyl N-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-[4-[[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]carbamate (PubChem CID 177335201) has the molecular formula C37H38FN7O6 and a molecular weight of 695.75 g/mol. Its IUPAC name is tert-butyl N-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-[4-[[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-[4-[[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]carbamate
PubChem CID177335201
Molecular FormulaC37H38FN7O6
Molecular Weight695.75 g/mol
Exact Mass695.29
IUPAC Nametert-butyl N-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-[4-[[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccc(CNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)c(F)c1)C1CCN(c2ccc(C#N)cn2)CC1
InChIInChI=1S/C37H38FN7O6/c1-37(2,3)51-36(50)43-32(22-13-15-44(16-14-22)29-11-7-21(18-39)19-41-29)23-8-9-24(26(38)17-23)20-40-27-6-4-5-25-31(27)35(49)45(34(25)48)28-10-12-30(46)42-33(28)47/h4-9,11,17,19,22,28,32,40H,10,12-16,20H2,1-3H3,(H,43,50)(H,42,46,47)/t28-,32?/m0/s1
InChIKeyXQMDPCIDIRHSPW-MLAKCTNMSA-N
XLogP4.59
TPSA173.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.75
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl N-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-[4-[[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]carbamate with MolForge

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Related Compounds

4-[1-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]azetidin-3-yl]benzonitrile
CID 146195568
tert-butyl N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]carbamate
CID 138467204
4-[[4-[(4-butylpiperazin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 170011512
4-(2-aminoethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-(2-aminoethyl)carbamate;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(propylamino)isoindole-1,3-dione
CID 160601253
4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 146195570
tert-butyl 4-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propan-2-yl]piperidine-1-carboxylate
CID 155449404
2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione
CID 146195632
tert-butyl 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoate
CID 146410711
tert-butyl N-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]carbamate
CID 155682740
4-[[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-(1H-pyrazol-4-yl)methyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 139536249
3-chloro-4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile
CID 146195545
tert-butyl N-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]carbamate
CID 170395116

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-[4-[[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-[4-[[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]carbamate (CID 177335201) is tert-butyl N-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-[4-[[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-[4-[[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-[4-[[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]carbamate is CC(C)(C)OC(=O)NC(c1ccc(CNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)c(F)c1)C1CCN(c2ccc(C#N)cn2)CC1.
What is the InChIKey of tert-butyl N-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-[4-[[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]carbamate?
The InChIKey is XQMDPCIDIRHSPW-MLAKCTNMSA-N. The full InChI is InChI=1S/C37H38FN7O6/c1-37(2,3)51-36(50)43-32(22-13-15-44(16-14-22)29-11-7-21(18-39)19-41-29)23-8-9-24(26(38)17-23)20-40-27-6-4-5-25-31(27)35(49)45(34(25)48)28-10-12-30(46)42-33(28)47/h4-9,11,17,19,22,28,32,40H,10,12-16,20H2,1-3H3,(H,43,50)(H,42,46,47)/t28-,32?/m0/s1.
What are the key properties of tert-butyl N-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-[4-[[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]carbamate?
tert-butyl N-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-[4-[[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]carbamate has a molecular weight of 695.75 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-[4-[[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]carbamate is sourced from PubChem (CID 177335201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).