[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

C41H63N5O5 — CID 165092919

IUPAC[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
SMILESCCCCCC[C@H](C/C=C\CCCCCCCC(=O)OCn1ccc2c(C[C@@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21)OC(=O)CCCCC
InChIInChI=1S/C41H63N5O5/c1-4-6-8-16-19-35(51-40(49)22-15-7-5-2)20-17-13-11-9-10-12-14-18-21-39(48)50-32-46-28-25-36-37(43-31-44-41(36)46)29-34-30-45(27-24-33(34)3)38(47)23-26-42/h13,17,25,28,31,33-35H,4-12,14-16,18-24,27,29-30,32H2,1-3H3/b17-13-/t33-,34-,35-/m1/s1
InChIKeyMHWXTBJREYGLDZ-AQJBONQRSA-N
MW705.98 g/mol
LogP9.01
Rot. Bonds25

About [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

[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 (PubChem CID 165092919) has the molecular formula C41H63N5O5 and a molecular weight of 705.98 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID165092919
Molecular FormulaC41H63N5O5
Molecular Weight705.98 g/mol
Exact Mass705.48
IUPAC Name[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
SMILESCCCCCC[C@H](C/C=C\CCCCCCCC(=O)OCn1ccc2c(C[C@@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21)OC(=O)CCCCC
InChIInChI=1S/C41H63N5O5/c1-4-6-8-16-19-35(51-40(49)22-15-7-5-2)20-17-13-11-9-10-12-14-18-21-39(48)50-32-46-28-25-36-37(43-31-44-41(36)46)29-34-30-45(27-24-33(34)3)38(47)23-26-42/h13,17,25,28,31,33-35H,4-12,14-16,18-24,27,29-30,32H2,1-3H3/b17-13-/t33-,34-,35-/m1/s1
InChIKeyMHWXTBJREYGLDZ-AQJBONQRSA-N
XLogP9.01
TPSA127.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.98
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [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 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
[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 4-ethyloctanoate
CID 171457520
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
octadecanoyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate
CID 174335049
(Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid
CID 87637964
methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate
CID 172508929
(E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 167334559
ethyl 12-octadec-9-enoyloxyoctadecanoate
CID 91498205
5-O-[(9Z,33Z)-36-[5-(aminomethoxy)-5-oxopentanoyl]oxy-18,25-dioxodotetraconta-9,33-dien-7-yl] 1-O-(aminomethyl) pentanedioate
CID 153296907
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
4-(12-octadecanoyloxyoctadec-9-enoxy)-4-oxobutanoic acid
CID 171571895
1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
CID 157416257

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OCn1ccc2c(C[C@@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21)OC(=O)CCCCC.
What is the InChIKey of [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?
The InChIKey is MHWXTBJREYGLDZ-AQJBONQRSA-N. The full InChI is InChI=1S/C41H63N5O5/c1-4-6-8-16-19-35(51-40(49)22-15-7-5-2)20-17-13-11-9-10-12-14-18-21-39(48)50-32-46-28-25-36-37(43-31-44-41(36)46)29-34-30-45(27-24-33(34)3)38(47)23-26-42/h13,17,25,28,31,33-35H,4-12,14-16,18-24,27,29-30,32H2,1-3H3/b17-13-/t33-,34-,35-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 705.98 g/mol, XLogP of 9.01, 25 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 165092919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).