(1R,7S)-3-(2-ethylbutyl)-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

About (1R,7S)-3-(2-ethylbutyl)-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1R,7S)-3-(2-ethylbutyl)-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 70761039) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is (1R,7S)-3-(2-ethylbutyl)-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name	(1R,7S)-3-(2-ethylbutyl)-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID	70761039
Molecular Formula	C22H32N4O3
Molecular Weight	400.52 g/mol
Exact Mass	400.25
IUPAC Name	(1R,7S)-3-(2-ethylbutyl)-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILES	CCC(CC)CN1C[C@]23C=C[C@H](O2)C(C(=O)N(C)CCn2ccnc2C)C3C1=O
InChI	InChI=1S/C22H32N4O3/c1-5-16(6-2)13-26-14-22-8-7-17(29-22)18(19(22)21(26)28)20(27)24(4)11-12-25-10-9-23-15(25)3/h7-10,16-19H,5-6,11-14H2,1-4H3/t17-,18?,19?,22-/m0/s1
InChIKey	VFUDGDFLBPRRIT-HXTDOEILSA-N
XLogP	1.87
TPSA	67.67 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.52
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-3-(2-ethylbutyl)-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The IUPAC name of (1R,7S)-3-(2-ethylbutyl)-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 70761039) is (1R,7S)-3-(2-ethylbutyl)-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

What is the SMILES notation for (1R,7S)-3-(2-ethylbutyl)-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The canonical SMILES for (1R,7S)-3-(2-ethylbutyl)-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is CCC(CC)CN1C[C@]23C=C[C@H](O2)C(C(=O)N(C)CCn2ccnc2C)C3C1=O.

What is the InChIKey of (1R,7S)-3-(2-ethylbutyl)-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The InChIKey is VFUDGDFLBPRRIT-HXTDOEILSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-5-16(6-2)13-26-14-22-8-7-17(29-22)18(19(22)21(26)28)20(27)24(4)11-12-25-10-9-23-15(25)3/h7-10,16-19H,5-6,11-14H2,1-4H3/t17-,18?,19?,22-/m0/s1.

What are the key properties of (1R,7S)-3-(2-ethylbutyl)-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

(1R,7S)-3-(2-ethylbutyl)-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 1.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7S)-3-(2-ethylbutyl)-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 70761039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).