11-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 1-O-[2,6-dichloro-4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]phenyl] 3,5,5,7,9-pentamethylundecanedioate

C79H122Cl2N6O11 — CID 167040329

IUPAC11-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 1-O-[2,6-dichloro-4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]phenyl] 3,5,5,7,9-pentamethylundecanedioate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC(C)CC(C)CC(C)(C)CC(C)CC(=O)Oc1c(Cl)cc(COC(=O)n2ccc3c(N(C)[C@H]4CN(C(=O)CC#N)CC[C@H]4C)ncnc32)cc1Cl
InChIInChI=1S/C79H122Cl2N6O11/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-71(89)94-57-65(58-95-72(90)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-2)97-73(91)49-60(3)48-61(4)53-79(7,8)54-62(5)50-74(92)98-75-67(80)51-64(52-68(75)81)56-96-78(93)87-47-44-66-76(83-59-84-77(66)87)85(9)69-55-86(46-43-63(69)6)70(88)42-45-82/h24-27,44,47,51-52,59-63,65,69H,10-23,28-43,46,48-50,53-58H2,1-9H3/b26-24-,27-25-/t60?,61?,62?,63-,69+/m1/s1
InChIKeyVUPOJPSQKSWXCI-RZCVLCTDSA-N
MW1402.78 g/mol
LogP20.37
Rot. Bonds51

About 11-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 1-O-[2,6-dichloro-4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]phenyl] 3,5,5,7,9-pentamethylundecanedioate

11-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 1-O-[2,6-dichloro-4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]phenyl] 3,5,5,7,9-pentamethylundecanedioate (PubChem CID 167040329) has the molecular formula C79H122Cl2N6O11 and a molecular weight of 1402.78 g/mol. Its IUPAC name is 11-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 1-O-[2,6-dichloro-4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]phenyl] 3,5,5,7,9-pentamethylundecanedioate.

Molecular Properties

Compound Name11-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 1-O-[2,6-dichloro-4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]phenyl] 3,5,5,7,9-pentamethylundecanedioate
PubChem CID167040329
Molecular FormulaC79H122Cl2N6O11
Molecular Weight1402.78 g/mol
Exact Mass1400.85
IUPAC Name11-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 1-O-[2,6-dichloro-4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]phenyl] 3,5,5,7,9-pentamethylundecanedioate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC(C)CC(C)CC(C)(C)CC(C)CC(=O)Oc1c(Cl)cc(COC(=O)n2ccc3c(N(C)[C@H]4CN(C(=O)CC#N)CC[C@H]4C)ncnc32)cc1Cl
InChIInChI=1S/C79H122Cl2N6O11/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-71(89)94-57-65(58-95-72(90)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-2)97-73(91)49-60(3)48-61(4)53-79(7,8)54-62(5)50-74(92)98-75-67(80)51-64(52-68(75)81)56-96-78(93)87-47-44-66-76(83-59-84-77(66)87)85(9)69-55-86(46-43-63(69)6)70(88)42-45-82/h24-27,44,47,51-52,59-63,65,69H,10-23,28-43,46,48-50,53-58H2,1-9H3/b26-24-,27-25-/t60?,61?,62?,63-,69+/m1/s1
InChIKeyVUPOJPSQKSWXCI-RZCVLCTDSA-N
XLogP20.37
TPSA209.55 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds51
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001402.78
LogP ≤ 520.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 11-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 1-O-[2,6-dichloro-4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]phenyl] 3,5,5,7,9-pentamethylundecanedioate with MolForge

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Related Compounds

[2-[12-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyl-12-oxododecanoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 154694820
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 159339746
[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 4-ethyloctanoate
CID 171457520
3-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]benzoic acid
CID 166946761
[4-[[(3S,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate
CID 165092919
tert-butyl N-[2-[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetyl]amino]phenyl]ethyl]carbamate
CID 166946780
N-[2-(4-aminobutylamino)-2-oxoethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 166946871
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]oxane-2-carboxylate
CID 135384989
10-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-3,8-dimethyl-10-oxodecanoic acid
CID 162463094
1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[2,6-dimethyl-4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] 3-methyldecanedioate;1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 10-O-[4-(hydroxymethyl)-2,6-dimethylphenyl] 3-methyldecanedioate;(4-nitrophenyl) carbonochloridate
CID 164960192
[3-(dimethylamino)-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate
CID 123439877
[3-(dimethylamino)-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-hexadec-9-enoate
CID 86685006

Frequently Asked Questions

What is the IUPAC name of 11-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 1-O-[2,6-dichloro-4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]phenyl] 3,5,5,7,9-pentamethylundecanedioate?
The IUPAC name of 11-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 1-O-[2,6-dichloro-4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]phenyl] 3,5,5,7,9-pentamethylundecanedioate (CID 167040329) is 11-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 1-O-[2,6-dichloro-4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]phenyl] 3,5,5,7,9-pentamethylundecanedioate.
What is the SMILES notation for 11-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 1-O-[2,6-dichloro-4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]phenyl] 3,5,5,7,9-pentamethylundecanedioate?
The canonical SMILES for 11-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 1-O-[2,6-dichloro-4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]phenyl] 3,5,5,7,9-pentamethylundecanedioate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC(C)CC(C)CC(C)(C)CC(C)CC(=O)Oc1c(Cl)cc(COC(=O)n2ccc3c(N(C)[C@H]4CN(C(=O)CC#N)CC[C@H]4C)ncnc32)cc1Cl.
What is the InChIKey of 11-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 1-O-[2,6-dichloro-4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]phenyl] 3,5,5,7,9-pentamethylundecanedioate?
The InChIKey is VUPOJPSQKSWXCI-RZCVLCTDSA-N. The full InChI is InChI=1S/C79H122Cl2N6O11/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-71(89)94-57-65(58-95-72(90)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-2)97-73(91)49-60(3)48-61(4)53-79(7,8)54-62(5)50-74(92)98-75-67(80)51-64(52-68(75)81)56-96-78(93)87-47-44-66-76(83-59-84-77(66)87)85(9)69-55-86(46-43-63(69)6)70(88)42-45-82/h24-27,44,47,51-52,59-63,65,69H,10-23,28-43,46,48-50,53-58H2,1-9H3/b26-24-,27-25-/t60?,61?,62?,63-,69+/m1/s1.
What are the key properties of 11-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 1-O-[2,6-dichloro-4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]phenyl] 3,5,5,7,9-pentamethylundecanedioate?
11-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 1-O-[2,6-dichloro-4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]phenyl] 3,5,5,7,9-pentamethylundecanedioate has a molecular weight of 1402.78 g/mol, XLogP of 20.37, 51 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 11-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 1-O-[2,6-dichloro-4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]phenyl] 3,5,5,7,9-pentamethylundecanedioate is sourced from PubChem (CID 167040329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).