[3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-pyridin-2-ylmethanone;2,3-dihydroxybutanedioic acid

C16H21N3O7 — CID 53303636

IUPAC[3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-pyridin-2-ylmethanone;2,3-dihydroxybutanedioic acid
SMILESNCC1CC2CC2N1C(=O)c1ccccn1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C12H15N3O.C4H6O6/c13-7-9-5-8-6-11(8)15(9)12(16)10-3-1-2-4-14-10;5-1(3(7)8)2(6)4(9)10/h1-4,8-9,11H,5-7,13H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyGBHKSEPEZRJMSP-UHFFFAOYSA-N
MW367.36 g/mol
LogP-1.48
Rot. Bonds5

About [3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-pyridin-2-ylmethanone;2,3-dihydroxybutanedioic acid

[3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-pyridin-2-ylmethanone;2,3-dihydroxybutanedioic acid (PubChem CID 53303636) has the molecular formula C16H21N3O7 and a molecular weight of 367.36 g/mol. Its IUPAC name is [3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-pyridin-2-ylmethanone;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name[3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-pyridin-2-ylmethanone;2,3-dihydroxybutanedioic acid
PubChem CID53303636
Molecular FormulaC16H21N3O7
Molecular Weight367.36 g/mol
Exact Mass367.14
IUPAC Name[3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-pyridin-2-ylmethanone;2,3-dihydroxybutanedioic acid
SMILESNCC1CC2CC2N1C(=O)c1ccccn1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C12H15N3O.C4H6O6/c13-7-9-5-8-6-11(8)15(9)12(16)10-3-1-2-4-14-10;5-1(3(7)8)2(6)4(9)10/h1-4,8-9,11H,5-7,13H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyGBHKSEPEZRJMSP-UHFFFAOYSA-N
XLogP-1.48
TPSA174.28 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 5-1.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-pyridin-2-ylmethanone;2,3-dihydroxybutanedioic acid?
The IUPAC name of [3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-pyridin-2-ylmethanone;2,3-dihydroxybutanedioic acid (CID 53303636) is [3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-pyridin-2-ylmethanone;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for [3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-pyridin-2-ylmethanone;2,3-dihydroxybutanedioic acid?
The canonical SMILES for [3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-pyridin-2-ylmethanone;2,3-dihydroxybutanedioic acid is NCC1CC2CC2N1C(=O)c1ccccn1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of [3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-pyridin-2-ylmethanone;2,3-dihydroxybutanedioic acid?
The InChIKey is GBHKSEPEZRJMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O.C4H6O6/c13-7-9-5-8-6-11(8)15(9)12(16)10-3-1-2-4-14-10;5-1(3(7)8)2(6)4(9)10/h1-4,8-9,11H,5-7,13H2;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of [3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-pyridin-2-ylmethanone;2,3-dihydroxybutanedioic acid?
[3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-pyridin-2-ylmethanone;2,3-dihydroxybutanedioic acid has a molecular weight of 367.36 g/mol, XLogP of -1.48, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-pyridin-2-ylmethanone;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 53303636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).