1-[(3aR,6aS)-2-[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one

C21H26N4O2 — CID 177243071

IUPAC1-[(3aR,6aS)-2-[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H]2CN(c3ccnc4[nH]cc(C5CCOCC5)c34)C[C@@H]2C1
InChIInChI=1S/C21H26N4O2/c1-2-19(26)25-12-15-10-24(11-16(15)13-25)18-3-6-22-21-20(18)17(9-23-21)14-4-7-27-8-5-14/h2-3,6,9,14-16H,1,4-5,7-8,10-13H2,(H,22,23)/t15-,16+
InChIKeyRQPNFUONYYGBRR-IYBDPMFKSA-N
MW366.47 g/mol
LogP2.54
Rot. Bonds3

About 1-[(3aR,6aS)-2-[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one

1-[(3aR,6aS)-2-[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one (PubChem CID 177243071) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2-[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3aR,6aS)-2-[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one
PubChem CID177243071
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name1-[(3aR,6aS)-2-[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H]2CN(c3ccnc4[nH]cc(C5CCOCC5)c34)C[C@@H]2C1
InChIInChI=1S/C21H26N4O2/c1-2-19(26)25-12-15-10-24(11-16(15)13-25)18-3-6-22-21-20(18)17(9-23-21)14-4-7-27-8-5-14/h2-3,6,9,14-16H,1,4-5,7-8,10-13H2,(H,22,23)/t15-,16+
InChIKeyRQPNFUONYYGBRR-IYBDPMFKSA-N
XLogP2.54
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3aR,6aS)-2-[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[(4aS,7aS)-1-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one
CID 177243030
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
1-[(3R,4R)-3-methyl-4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 177243139
1-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 177242983
1-[(3R,5R)-3-fluoro-5-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 177243276
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
1-[(3R,4R)-4-methyl-3-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 177243028
1-[(3S,4R)-4-fluoro-3-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
CID 177242930
(Z)-1-[(3R)-3-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]but-2-en-1-one
CID 177243206
1-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
CID 177243151
(E)-4-(dimethylamino)-1-[(2R,3R)-2-methyl-3-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
CID 177243201
1-[3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;methoxymethane
CID 153403468

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2-[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3aR,6aS)-2-[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one (CID 177243071) is 1-[(3aR,6aS)-2-[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3aR,6aS)-2-[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3aR,6aS)-2-[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H]2CN(c3ccnc4[nH]cc(C5CCOCC5)c34)C[C@@H]2C1.
What is the InChIKey of 1-[(3aR,6aS)-2-[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one?
The InChIKey is RQPNFUONYYGBRR-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-2-19(26)25-12-15-10-24(11-16(15)13-25)18-3-6-22-21-20(18)17(9-23-21)14-4-7-27-8-5-14/h2-3,6,9,14-16H,1,4-5,7-8,10-13H2,(H,22,23)/t15-,16+.
What are the key properties of 1-[(3aR,6aS)-2-[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one?
1-[(3aR,6aS)-2-[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one has a molecular weight of 366.47 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-2-[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 177243071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).