ethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C19H23N5O3 — CID 138595532

IUPACethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CC[C@H](C)N(C(=O)CC#N)C1
InChIInChI=1S/C19H23N5O3/c1-3-27-19(26)15-10-22-18-14(7-9-21-18)17(15)23-13-5-4-12(2)24(11-13)16(25)6-8-20/h7,9-10,12-13H,3-6,11H2,1-2H3,(H2,21,22,23)/t12-,13+/m0/s1
InChIKeyNVJJEAZXRSACFL-QWHCGFSZSA-N
MW369.43 g/mol
LogP2.44
Rot. Bonds5

About ethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138595532) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is ethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID138595532
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Nameethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CC[C@H](C)N(C(=O)CC#N)C1
InChIInChI=1S/C19H23N5O3/c1-3-27-19(26)15-10-22-18-14(7-9-21-18)17(15)23-13-5-4-12(2)24(11-13)16(25)6-8-20/h7,9-10,12-13H,3-6,11H2,1-2H3,(H2,21,22,23)/t12-,13+/m0/s1
InChIKeyNVJJEAZXRSACFL-QWHCGFSZSA-N
XLogP2.44
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138595532) is ethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CC[C@H](C)N(C(=O)CC#N)C1.
What is the InChIKey of ethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is NVJJEAZXRSACFL-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-3-27-19(26)15-10-22-18-14(7-9-21-18)17(15)23-13-5-4-12(2)24(11-13)16(25)6-8-20/h7,9-10,12-13H,3-6,11H2,1-2H3,(H2,21,22,23)/t12-,13+/m0/s1.
What are the key properties of ethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 369.43 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138595532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).