[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

C68H112N6O8 — CID 154694820

IUPAC[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
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC(C)CCCCCCCCC(=O)n1ccc2c(N(C)[C@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21
InChIInChI=1S/C68H112N6O8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-36-40-44-64(77)80-54-59(55-81-65(78)45-41-37-31-29-27-25-23-21-19-17-15-13-11-9-7-2)82-66(79)52-57(3)42-38-34-32-33-35-39-43-63(76)74-51-48-60-67(70-56-71-68(60)74)72(5)61-53-73(50-47-58(61)4)62(75)46-49-69/h20-23,48,51,56-59,61H,6-19,24-47,50,52-55H2,1-5H3/b22-20-,23-21-/t57?,58-,61+/m1/s1
InChIKeyMJQWRGHKOMYORJ-GSFKIUJESA-N
MW1141.68 g/mol
LogP16.88
Rot. Bonds49

About [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

[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 (PubChem CID 154694820) has the molecular formula C68H112N6O8 and a molecular weight of 1141.68 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID154694820
Molecular FormulaC68H112N6O8
Molecular Weight1141.68 g/mol
Exact Mass1140.85
IUPAC Name[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
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC(C)CCCCCCCCC(=O)n1ccc2c(N(C)[C@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21
InChIInChI=1S/C68H112N6O8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-36-40-44-64(77)80-54-59(55-81-65(78)45-41-37-31-29-27-25-23-21-19-17-15-13-11-9-7-2)82-66(79)52-57(3)42-38-34-32-33-35-39-43-63(76)74-51-48-60-67(70-56-71-68(60)74)72(5)61-53-73(50-47-58(61)4)62(75)46-49-69/h20-23,48,51,56-59,61H,6-19,24-47,50,52-55H2,1-5H3/b22-20-,23-21-/t57?,58-,61+/m1/s1
InChIKeyMJQWRGHKOMYORJ-GSFKIUJESA-N
XLogP16.88
TPSA174.02 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds49
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.68
LogP ≤ 516.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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'}

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

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
[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 4-ethyloctanoate
CID 171457520
[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
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 166946605
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 166946610
(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylic acid
CID 129152390
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
10-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-3,8-dimethyl-10-oxodecanoic acid
CID 162463094
[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
[3-[(Z)-nonadec-9-enoyl]oxy-2-pentacosanoyloxypropyl] hexacosanoate
CID 165286487
[3-octadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate
CID 165279356

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC(C)CCCCCCCCC(=O)n1ccc2c(N(C)[C@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21.
What is the InChIKey of [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?
The InChIKey is MJQWRGHKOMYORJ-GSFKIUJESA-N. The full InChI is InChI=1S/C68H112N6O8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-36-40-44-64(77)80-54-59(55-81-65(78)45-41-37-31-29-27-25-23-21-19-17-15-13-11-9-7-2)82-66(79)52-57(3)42-38-34-32-33-35-39-43-63(76)74-51-48-60-67(70-56-71-68(60)74)72(5)61-53-73(50-47-58(61)4)62(75)46-49-69/h20-23,48,51,56-59,61H,6-19,24-47,50,52-55H2,1-5H3/b22-20-,23-21-/t57?,58-,61+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 1141.68 g/mol, XLogP of 16.88, 49 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 154694820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).