(1R,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

C17H27N5O2 — CID 124522401

About (1R,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

(1R,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 124522401) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is (1R,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

• Compound Name: (1R,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
• PubChem CID: 124522401
• Molecular Formula: C17H27N5O2
• Molecular Weight: 333.44 g/mol
• Exact Mass: 333.22
• IUPAC Name: (1R,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
• SMILES: CCc1cnc(N2C[C@H]3C[C@H](C(=O)NCCN(C)C)[C@@H](C2)O3)nc1
• InChI: InChI=1S/C17H27N5O2/c1-4-12-8-19-17(20-9-12)22-10-13-7-14(15(11-22)24-13)16(23)18-5-6-21(2)3/h8-9,13-15H,4-7,10-11H2,1-3H3,(H,18,23)/t13-,14+,15-/m1/s1
• InChIKey: VUVQFWIBEFHUQP-QLFBSQMISA-N
• XLogP: 0.31
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.44
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?

The IUPAC name of (1R,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 124522401) is (1R,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

What is the SMILES notation for (1R,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?

The canonical SMILES for (1R,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is CCc1cnc(N2C[C@H]3C[C@H](C(=O)NCCN(C)C)[C@@H](C2)O3)nc1.

What is the InChIKey of (1R,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?

The InChIKey is VUVQFWIBEFHUQP-QLFBSQMISA-N. The full InChI is InChI=1S/C17H27N5O2/c1-4-12-8-19-17(20-9-12)22-10-13-7-14(15(11-22)24-13)16(23)18-5-6-21(2)3/h8-9,13-15H,4-7,10-11H2,1-3H3,(H,18,23)/t13-,14+,15-/m1/s1.

What are the key properties of (1R,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?

(1R,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 333.44 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 124522401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).