1-[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C18H22N4O — CID 175800495

IUPAC1-[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C2CCC(CNc3ccnc4[nH]ccc34)C1CC2
InChIInChI=1S/C18H22N4O/c1-2-17(23)22-13-4-3-12(16(22)6-5-13)11-21-15-8-10-20-18-14(15)7-9-19-18/h2,7-10,12-13,16H,1,3-6,11H2,(H2,19,20,21)
InChIKeyVVCTTXCEVOLDCP-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.93
Rot. Bonds4

About 1-[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

1-[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 175800495) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
PubChem CID175800495
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name1-[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C2CCC(CNc3ccnc4[nH]ccc34)C1CC2
InChIInChI=1S/C18H22N4O/c1-2-17(23)22-13-4-3-12(16(22)6-5-13)11-21-15-8-10-20-18-14(15)7-9-19-18/h2,7-10,12-13,16H,1,3-6,11H2,(H2,19,20,21)
InChIKeyVVCTTXCEVOLDCP-UHFFFAOYSA-N
XLogP2.93
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(hydroxymethyl)-3-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one
CID 175800471
1-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 118115469
1-[(2R,4R,5R)-4-fluoro-2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
CID 170117075
N'-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethane-1,2-diamine
CID 84655641
4-(aminomethyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide;dihydrobromide
CID 18998617
2,2-dimethyl-3-oxo-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 66888322
4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 175800621
1-[(2R,3S)-3-ethyl-2-[(7H-pyrrolo[2,3-c]pyridazin-4-ylamino)methyl]morpholin-4-yl]prop-2-en-1-one
CID 175800474
4-(1-amino-2-cyclobutylethyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide
CID 91193641
4-[[(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide
CID 57288382
N-[[1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]methyl]acetamide
CID 122683205
phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 66887998

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 175800495) is 1-[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1C2CCC(CNc3ccnc4[nH]ccc34)C1CC2.
What is the InChIKey of 1-[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The InChIKey is VVCTTXCEVOLDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-2-17(23)22-13-4-3-12(16(22)6-5-13)11-21-15-8-10-20-18-14(15)7-9-19-18/h2,7-10,12-13,16H,1,3-6,11H2,(H2,19,20,21).
What are the key properties of 1-[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
1-[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 310.40 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 175800495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).