3-(3-but-3-ynyldiazirin-3-yl)-1-[(2S)-2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]propan-1-one

C16H18N4O — CID 164633206

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-1-[(2S)-2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]propan-1-one
SMILESC#CCCC1(CCC(=O)N2c3ccncc3C[C@@H]2C)N=N1
InChIInChI=1S/C16H18N4O/c1-3-4-7-16(18-19-16)8-5-15(21)20-12(2)10-13-11-17-9-6-14(13)20/h1,6,9,11-12H,4-5,7-8,10H2,2H3/t12-/m0/s1
InChIKeyGBAUBVITJWYRKQ-LBPRGKRZSA-N
MW282.35 g/mol
LogP2.71
Rot. Bonds5

About 3-(3-but-3-ynyldiazirin-3-yl)-1-[(2S)-2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]propan-1-one

3-(3-but-3-ynyldiazirin-3-yl)-1-[(2S)-2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]propan-1-one (PubChem CID 164633206) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-1-[(2S)-2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-1-[(2S)-2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]propan-1-one
PubChem CID164633206
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-1-[(2S)-2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]propan-1-one
SMILESC#CCCC1(CCC(=O)N2c3ccncc3C[C@@H]2C)N=N1
InChIInChI=1S/C16H18N4O/c1-3-4-7-16(18-19-16)8-5-15(21)20-12(2)10-13-11-17-9-6-14(13)20/h1,6,9,11-12H,4-5,7-8,10H2,2H3/t12-/m0/s1
InChIKeyGBAUBVITJWYRKQ-LBPRGKRZSA-N
XLogP2.71
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-[(2S)-2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]propan-1-one?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-[(2S)-2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]propan-1-one (CID 164633206) is 3-(3-but-3-ynyldiazirin-3-yl)-1-[(2S)-2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-1-[(2S)-2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-1-[(2S)-2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]propan-1-one is C#CCCC1(CCC(=O)N2c3ccncc3C[C@@H]2C)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-1-[(2S)-2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]propan-1-one?
The InChIKey is GBAUBVITJWYRKQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N4O/c1-3-4-7-16(18-19-16)8-5-15(21)20-12(2)10-13-11-17-9-6-14(13)20/h1,6,9,11-12H,4-5,7-8,10H2,2H3/t12-/m0/s1.
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-1-[(2S)-2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]propan-1-one?
3-(3-but-3-ynyldiazirin-3-yl)-1-[(2S)-2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]propan-1-one has a molecular weight of 282.35 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-1-[(2S)-2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl]propan-1-one is sourced from PubChem (CID 164633206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).