1-[(3S,5R)-3-methyl-5-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one

C22H29N3O3 — CID 177243093

IUPAC1-[(3S,5R)-3-methyl-5-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](C)C[C@@H](Oc2ccnc3[nH]cc(C4CCOC(C)C4)c23)C1
InChIInChI=1S/C22H29N3O3/c1-4-20(26)25-12-14(2)9-17(13-25)28-19-5-7-23-22-21(19)18(11-24-22)16-6-8-27-15(3)10-16/h4-5,7,11,14-17H,1,6,8-10,12-13H2,2-3H3,(H,23,24)/t14-,15?,16?,17+/m0/s1
InChIKeyNJNRWARFXZXTQX-ZGRYLRDCSA-N
MW383.49 g/mol
LogP3.65
Rot. Bonds4

About 1-[(3S,5R)-3-methyl-5-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one

1-[(3S,5R)-3-methyl-5-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 177243093) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-[(3S,5R)-3-methyl-5-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S,5R)-3-methyl-5-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
PubChem CID177243093
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name1-[(3S,5R)-3-methyl-5-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](C)C[C@@H](Oc2ccnc3[nH]cc(C4CCOC(C)C4)c23)C1
InChIInChI=1S/C22H29N3O3/c1-4-20(26)25-12-14(2)9-17(13-25)28-19-5-7-23-22-21(19)18(11-24-22)16-6-8-27-15(3)10-16/h4-5,7,11,14-17H,1,6,8-10,12-13H2,2-3H3,(H,23,24)/t14-,15?,16?,17+/m0/s1
InChIKeyNJNRWARFXZXTQX-ZGRYLRDCSA-N
XLogP3.65
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-3-methyl-5-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S,5R)-3-methyl-5-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one (CID 177243093) is 1-[(3S,5R)-3-methyl-5-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S,5R)-3-methyl-5-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S,5R)-3-methyl-5-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](C)C[C@@H](Oc2ccnc3[nH]cc(C4CCOC(C)C4)c23)C1.
What is the InChIKey of 1-[(3S,5R)-3-methyl-5-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is NJNRWARFXZXTQX-ZGRYLRDCSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-4-20(26)25-12-14(2)9-17(13-25)28-19-5-7-23-22-21(19)18(11-24-22)16-6-8-27-15(3)10-16/h4-5,7,11,14-17H,1,6,8-10,12-13H2,2-3H3,(H,23,24)/t14-,15?,16?,17+/m0/s1.
What are the key properties of 1-[(3S,5R)-3-methyl-5-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
1-[(3S,5R)-3-methyl-5-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 383.49 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-3-methyl-5-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 177243093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).