(1R,5R,6S,7S)-3-cyclohexyl-6-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

C21H26N4O3 — CID 133117026

IUPAC(1R,5R,6S,7S)-3-cyclohexyl-6-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESO=C([C@@H]1[C@@H]2C=C[C@@]3(CN(C4CCCCC4)C(=O)[C@H]13)O2)N1CCn2cncc2C1
InChIInChI=1S/C21H26N4O3/c26-19(23-8-9-24-13-22-10-15(24)11-23)17-16-6-7-21(28-16)12-25(20(27)18(17)21)14-4-2-1-3-5-14/h6-7,10,13-14,16-18H,1-5,8-9,11-12H2/t16-,17+,18-,21-/m0/s1
InChIKeyQUBSFBKBPSHZAK-NYUBLWNDSA-N
MW382.46 g/mol
LogP1.34
Rot. Bonds2

About (1R,5R,6S,7S)-3-cyclohexyl-6-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

(1R,5R,6S,7S)-3-cyclohexyl-6-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (PubChem CID 133117026) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (1R,5R,6S,7S)-3-cyclohexyl-6-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

Molecular Properties

Compound Name(1R,5R,6S,7S)-3-cyclohexyl-6-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
PubChem CID133117026
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name(1R,5R,6S,7S)-3-cyclohexyl-6-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESO=C([C@@H]1[C@@H]2C=C[C@@]3(CN(C4CCCCC4)C(=O)[C@H]13)O2)N1CCn2cncc2C1
InChIInChI=1S/C21H26N4O3/c26-19(23-8-9-24-13-22-10-15(24)11-23)17-16-6-7-21(28-16)12-25(20(27)18(17)21)14-4-2-1-3-5-14/h6-7,10,13-14,16-18H,1-5,8-9,11-12H2/t16-,17+,18-,21-/m0/s1
InChIKeyQUBSFBKBPSHZAK-NYUBLWNDSA-N
XLogP1.34
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R,6R,7R)-3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 705742
(1S,5R,6S,7S)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18555937
methyl (1R,5S,6R,7R)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 99720338
(1R,5R,6R,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124774981
(1S,5S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 6543272
ethyl (1S,5R,6S,7R)-3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 51422139
2-methylpropyl (5S,7R)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 86810251
benzyl (1S,5R,6S,7S)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18555900
(1R,7S)-6-(azetidine-1-carbonyl)-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70725174
(1S,5R,6R,7S)-3-(1-methylpiperidin-1-ium-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23309337
(1R,5S,6R,7S)-3-(1-ethoxycarbonylpiperidin-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11904887
(1R,5R,6R,7R)-3-cyclopentyl-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 124528257

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S,7S)-3-cyclohexyl-6-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The IUPAC name of (1R,5R,6S,7S)-3-cyclohexyl-6-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (CID 133117026) is (1R,5R,6S,7S)-3-cyclohexyl-6-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.
What is the SMILES notation for (1R,5R,6S,7S)-3-cyclohexyl-6-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The canonical SMILES for (1R,5R,6S,7S)-3-cyclohexyl-6-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is O=C([C@@H]1[C@@H]2C=C[C@@]3(CN(C4CCCCC4)C(=O)[C@H]13)O2)N1CCn2cncc2C1.
What is the InChIKey of (1R,5R,6S,7S)-3-cyclohexyl-6-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The InChIKey is QUBSFBKBPSHZAK-NYUBLWNDSA-N. The full InChI is InChI=1S/C21H26N4O3/c26-19(23-8-9-24-13-22-10-15(24)11-23)17-16-6-7-21(28-16)12-25(20(27)18(17)21)14-4-2-1-3-5-14/h6-7,10,13-14,16-18H,1-5,8-9,11-12H2/t16-,17+,18-,21-/m0/s1.
What are the key properties of (1R,5R,6S,7S)-3-cyclohexyl-6-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
(1R,5R,6S,7S)-3-cyclohexyl-6-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one has a molecular weight of 382.46 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S,7S)-3-cyclohexyl-6-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is sourced from PubChem (CID 133117026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).