(3R)-1-benzylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C80H97ClN18O11 — CID 158281645

IUPAC(3R)-1-benzylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1Cl.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)CC#N)C1.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(Cc2ccccc2)C1.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCNC1.N#CCC(=O)O.N[C@@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C22H26N4O2.C18H21N5O3.C15H20N4O2.C12H18N2.C10H9ClN2O2.C3H3NO2/c1-2-28-22(27)19-13-24-21-18(10-11-23-21)20(19)25-17-9-6-12-26(15-17)14-16-7-4-3-5-8-16;1-2-26-18(25)14-10-21-17-13(6-8-20-17)16(14)22-12-4-3-9-23(11-12)15(24)5-7-19;1-2-21-15(20)12-9-18-14-11(5-7-17-14)13(12)19-10-4-3-6-16-8-10;13-12-7-4-8-14(10-12)9-11-5-2-1-3-6-11;1-2-15-10(14)7-5-13-9-6(8(7)11)3-4-12-9;4-2-1-3(5)6/h3-5,7-8,10-11,13,17H,2,6,9,12,14-15H2,1H3,(H2,23,24,25);6,8,10,12H,2-5,9,11H2,1H3,(H2,20,21,22);5,7,9-10,16H,2-4,6,8H2,1H3,(H2,17,18,19);1-3,5-6,12H,4,7-10,13H2;3-5H,2H2,1H3,(H,12,13);1H2,(H,5,6)/t17-;12-;10-;12-;;/m1111../s1
InChIKeyGKHCCMVNDBJSFZ-PYZOVPMESA-N
MW1522.22 g/mol
LogP11.76
Rot. Bonds20

About (3R)-1-benzylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

(3R)-1-benzylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 158281645) has the molecular formula C80H97ClN18O11 and a molecular weight of 1522.22 g/mol. Its IUPAC name is (3R)-1-benzylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name(3R)-1-benzylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID158281645
Molecular FormulaC80H97ClN18O11
Molecular Weight1522.22 g/mol
Exact Mass1520.73
IUPAC Name(3R)-1-benzylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1Cl.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)CC#N)C1.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(Cc2ccccc2)C1.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCNC1.N#CCC(=O)O.N[C@@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C22H26N4O2.C18H21N5O3.C15H20N4O2.C12H18N2.C10H9ClN2O2.C3H3NO2/c1-2-28-22(27)19-13-24-21-18(10-11-23-21)20(19)25-17-9-6-12-26(15-17)14-16-7-4-3-5-8-16;1-2-26-18(25)14-10-21-17-13(6-8-20-17)16(14)22-12-4-3-9-23(11-12)15(24)5-7-19;1-2-21-15(20)12-9-18-14-11(5-7-17-14)13(12)19-10-4-3-6-16-8-10;13-12-7-4-8-14(10-12)9-11-5-2-1-3-6-11;1-2-15-10(14)7-5-13-9-6(8(7)11)3-4-12-9;4-2-1-3(5)6/h3-5,7-8,10-11,13,17H,2,6,9,12,14-15H2,1H3,(H2,23,24,25);6,8,10,12H,2-5,9,11H2,1H3,(H2,20,21,22);5,7,9-10,16H,2-4,6,8H2,1H3,(H2,17,18,19);1-3,5-6,12H,4,7-10,13H2;3-5H,2H2,1H3,(H,12,13);1H2,(H,5,6)/t17-;12-;10-;12-;;/m1111../s1
InChIKeyGKHCCMVNDBJSFZ-PYZOVPMESA-N
XLogP11.76
TPSA405.73 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms110
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001522.22
LogP ≤ 511.76
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze (3R)-1-benzylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of (3R)-1-benzylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 158281645) is (3R)-1-benzylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for (3R)-1-benzylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for (3R)-1-benzylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2[nH]ccc2c1Cl.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)CC#N)C1.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(Cc2ccccc2)C1.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCNC1.N#CCC(=O)O.N[C@@H]1CCCN(Cc2ccccc2)C1.
What is the InChIKey of (3R)-1-benzylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is GKHCCMVNDBJSFZ-PYZOVPMESA-N. The full InChI is InChI=1S/C22H26N4O2.C18H21N5O3.C15H20N4O2.C12H18N2.C10H9ClN2O2.C3H3NO2/c1-2-28-22(27)19-13-24-21-18(10-11-23-21)20(19)25-17-9-6-12-26(15-17)14-16-7-4-3-5-8-16;1-2-26-18(25)14-10-21-17-13(6-8-20-17)16(14)22-12-4-3-9-23(11-12)15(24)5-7-19;1-2-21-15(20)12-9-18-14-11(5-7-17-14)13(12)19-10-4-3-6-16-8-10;13-12-7-4-8-14(10-12)9-11-5-2-1-3-6-11;1-2-15-10(14)7-5-13-9-6(8(7)11)3-4-12-9;4-2-1-3(5)6/h3-5,7-8,10-11,13,17H,2,6,9,12,14-15H2,1H3,(H2,23,24,25);6,8,10,12H,2-5,9,11H2,1H3,(H2,20,21,22);5,7,9-10,16H,2-4,6,8H2,1H3,(H2,17,18,19);1-3,5-6,12H,4,7-10,13H2;3-5H,2H2,1H3,(H,12,13);1H2,(H,5,6)/t17-;12-;10-;12-;;/m1111../s1.
What are the key properties of (3R)-1-benzylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
(3R)-1-benzylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 1522.22 g/mol, XLogP of 11.76, 20 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 158281645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).