2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxamide

C13H17N3O3 — CID 138380561

IUPAC2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxamide
SMILESNC(=O)c1ccnc(N2CC3C(C2)C3(CO)CO)c1
InChIInChI=1S/C13H17N3O3/c14-12(19)8-1-2-15-11(3-8)16-4-9-10(5-16)13(9,6-17)7-18/h1-3,9-10,17-18H,4-7H2,(H2,14,19)
InChIKeyVHZIFMQKAYYDKF-UHFFFAOYSA-N
MW263.30 g/mol
LogP-0.78
Rot. Bonds4

About 2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxamide

2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxamide (PubChem CID 138380561) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxamide
PubChem CID138380561
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxamide
SMILESNC(=O)c1ccnc(N2CC3C(C2)C3(CO)CO)c1
InChIInChI=1S/C13H17N3O3/c14-12(19)8-1-2-15-11(3-8)16-4-9-10(5-16)13(9,6-17)7-18/h1-3,9-10,17-18H,4-7H2,(H2,14,19)
InChIKeyVHZIFMQKAYYDKF-UHFFFAOYSA-N
XLogP-0.78
TPSA99.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxamide?
The IUPAC name of 2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxamide (CID 138380561) is 2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxamide is NC(=O)c1ccnc(N2CC3C(C2)C3(CO)CO)c1.
What is the InChIKey of 2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxamide?
The InChIKey is VHZIFMQKAYYDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c14-12(19)8-1-2-15-11(3-8)16-4-9-10(5-16)13(9,6-17)7-18/h1-3,9-10,17-18H,4-7H2,(H2,14,19).
What are the key properties of 2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxamide?
2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxamide has a molecular weight of 263.30 g/mol, XLogP of -0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 138380561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).