ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;dihydrochloride

C15H22Cl2N4O2 — CID 163229869

IUPACethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;dihydrochloride
SMILESCCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCNC1.Cl.Cl
InChIInChI=1S/C15H20N4O2.2ClH/c1-2-21-15(20)12-9-18-14-11(5-7-17-14)13(12)19-10-4-3-6-16-8-10;;/h5,7,9-10,16H,2-4,6,8H2,1H3,(H2,17,18,19);2*1H/t10-;;/m1../s1
InChIKeyVUAGDHXIBRDSPL-YQFADDPSSA-N
MW361.27 g/mol
LogP2.75
Rot. Bonds4

About ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;dihydrochloride

ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;dihydrochloride (PubChem CID 163229869) has the molecular formula C15H22Cl2N4O2 and a molecular weight of 361.27 g/mol. Its IUPAC name is ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;dihydrochloride
PubChem CID163229869
Molecular FormulaC15H22Cl2N4O2
Molecular Weight361.27 g/mol
Exact Mass360.11
IUPAC Nameethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;dihydrochloride
SMILESCCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCNC1.Cl.Cl
InChIInChI=1S/C15H20N4O2.2ClH/c1-2-21-15(20)12-9-18-14-11(5-7-17-14)13(12)19-10-4-3-6-16-8-10;;/h5,7,9-10,16H,2-4,6,8H2,1H3,(H2,17,18,19);2*1H/t10-;;/m1../s1
InChIKeyVUAGDHXIBRDSPL-YQFADDPSSA-N
XLogP2.75
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;dihydrochloride?
The IUPAC name of ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;dihydrochloride (CID 163229869) is ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;dihydrochloride?
The canonical SMILES for ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;dihydrochloride is CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCNC1.Cl.Cl.
What is the InChIKey of ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;dihydrochloride?
The InChIKey is VUAGDHXIBRDSPL-YQFADDPSSA-N. The full InChI is InChI=1S/C15H20N4O2.2ClH/c1-2-21-15(20)12-9-18-14-11(5-7-17-14)13(12)19-10-4-3-6-16-8-10;;/h5,7,9-10,16H,2-4,6,8H2,1H3,(H2,17,18,19);2*1H/t10-;;/m1../s1.
What are the key properties of ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;dihydrochloride?
ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;dihydrochloride has a molecular weight of 361.27 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;dihydrochloride is sourced from PubChem (CID 163229869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).