pyridin-4-yl-[(1R,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone

C16H18N4O — CID 98819372

IUPACpyridin-4-yl-[(1R,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone
SMILESO=C(c1ccncc1)N1C[C@H]2CN(Cc3ccc[nH]3)[C@@H]2C1
InChIInChI=1S/C16H18N4O/c21-16(12-3-6-17-7-4-12)20-9-13-8-19(15(13)11-20)10-14-2-1-5-18-14/h1-7,13,15,18H,8-11H2/t13-,15-/m1/s1
InChIKeyLLLKLBFCEXDSIR-UKRRQHHQSA-N
MW282.35 g/mol
LogP1.37
Rot. Bonds3

About pyridin-4-yl-[(1R,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone

pyridin-4-yl-[(1R,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone (PubChem CID 98819372) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is pyridin-4-yl-[(1R,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone.

Molecular Properties

Compound Namepyridin-4-yl-[(1R,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone
PubChem CID98819372
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Namepyridin-4-yl-[(1R,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone
SMILESO=C(c1ccncc1)N1C[C@H]2CN(Cc3ccc[nH]3)[C@@H]2C1
InChIInChI=1S/C16H18N4O/c21-16(12-3-6-17-7-4-12)20-9-13-8-19(15(13)11-20)10-14-2-1-5-18-14/h1-7,13,15,18H,8-11H2/t13-,15-/m1/s1
InChIKeyLLLKLBFCEXDSIR-UKRRQHHQSA-N
XLogP1.37
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pyridin-4-yl-[(1R,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone?
The IUPAC name of pyridin-4-yl-[(1R,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone (CID 98819372) is pyridin-4-yl-[(1R,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone.
What is the SMILES notation for pyridin-4-yl-[(1R,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone?
The canonical SMILES for pyridin-4-yl-[(1R,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone is O=C(c1ccncc1)N1C[C@H]2CN(Cc3ccc[nH]3)[C@@H]2C1.
What is the InChIKey of pyridin-4-yl-[(1R,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone?
The InChIKey is LLLKLBFCEXDSIR-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H18N4O/c21-16(12-3-6-17-7-4-12)20-9-13-8-19(15(13)11-20)10-14-2-1-5-18-14/h1-7,13,15,18H,8-11H2/t13-,15-/m1/s1.
What are the key properties of pyridin-4-yl-[(1R,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone?
pyridin-4-yl-[(1R,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone has a molecular weight of 282.35 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-yl-[(1R,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone is sourced from PubChem (CID 98819372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).