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

C21H28N4O2 — CID 177243128

IUPAC1-[(2S,5R)-2-methyl-5-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](Nc2ccnc3[nH]cc(C4CCOCC4)c23)CC[C@@H]1C
InChIInChI=1S/C21H28N4O2/c1-3-19(26)25-13-16(5-4-14(25)2)24-18-6-9-22-21-20(18)17(12-23-21)15-7-10-27-11-8-15/h3,6,9,12,14-16H,1,4-5,7-8,10-11,13H2,2H3,(H2,22,23,24)/t14-,16+/m0/s1
InChIKeyMWSNTPWPMRDPHT-GOEBONIOSA-N
MW368.48 g/mol
LogP3.43
Rot. Bonds4

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

1-[(2S,5R)-2-methyl-5-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 177243128) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[(2S,5R)-2-methyl-5-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S,5R)-2-methyl-5-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID177243128
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-[(2S,5R)-2-methyl-5-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](Nc2ccnc3[nH]cc(C4CCOCC4)c23)CC[C@@H]1C
InChIInChI=1S/C21H28N4O2/c1-3-19(26)25-13-16(5-4-14(25)2)24-18-6-9-22-21-20(18)17(12-23-21)15-7-10-27-11-8-15/h3,6,9,12,14-16H,1,4-5,7-8,10-11,13H2,2H3,(H2,22,23,24)/t14-,16+/m0/s1
InChIKeyMWSNTPWPMRDPHT-GOEBONIOSA-N
XLogP3.43
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
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-[(2S,5R)-2-methyl-5-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S,5R)-2-methyl-5-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 177243128) is 1-[(2S,5R)-2-methyl-5-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S,5R)-2-methyl-5-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S,5R)-2-methyl-5-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](Nc2ccnc3[nH]cc(C4CCOCC4)c23)CC[C@@H]1C.
What is the InChIKey of 1-[(2S,5R)-2-methyl-5-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is MWSNTPWPMRDPHT-GOEBONIOSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-3-19(26)25-13-16(5-4-14(25)2)24-18-6-9-22-21-20(18)17(12-23-21)15-7-10-27-11-8-15/h3,6,9,12,14-16H,1,4-5,7-8,10-11,13H2,2H3,(H2,22,23,24)/t14-,16+/m0/s1.
What are the key properties of 1-[(2S,5R)-2-methyl-5-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[(2S,5R)-2-methyl-5-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 368.48 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-2-methyl-5-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 177243128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).