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

C20H26N4O3 — CID 70740343

IUPAC(1R,7S)-N-methyl-4-oxo-3-pentan-3-yl-N-(pyrazin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCCC(CC)N1C[C@]23C=C[C@H](O2)C(C(=O)N(C)Cc2cnccn2)C3C1=O
InChIInChI=1S/C20H26N4O3/c1-4-14(5-2)24-12-20-7-6-15(27-20)16(17(20)19(24)26)18(25)23(3)11-13-10-21-8-9-22-13/h6-10,14-17H,4-5,11-12H2,1-3H3/t15-,16?,17?,20-/m0/s1
InChIKeyGHMZIACKTAYPRV-QVUWHDNHSA-N
MW370.45 g/mol
LogP1.41
Rot. Bonds6

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

(1R,7S)-N-methyl-4-oxo-3-pentan-3-yl-N-(pyrazin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 70740343) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is (1R,7S)-N-methyl-4-oxo-3-pentan-3-yl-N-(pyrazin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,7S)-N-methyl-4-oxo-3-pentan-3-yl-N-(pyrazin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID70740343
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name(1R,7S)-N-methyl-4-oxo-3-pentan-3-yl-N-(pyrazin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCCC(CC)N1C[C@]23C=C[C@H](O2)C(C(=O)N(C)Cc2cnccn2)C3C1=O
InChIInChI=1S/C20H26N4O3/c1-4-14(5-2)24-12-20-7-6-15(27-20)16(17(20)19(24)26)18(25)23(3)11-13-10-21-8-9-22-13/h6-10,14-17H,4-5,11-12H2,1-3H3/t15-,16?,17?,20-/m0/s1
InChIKeyGHMZIACKTAYPRV-QVUWHDNHSA-N
XLogP1.41
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.41
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,7R)-N-methyl-4-oxo-3-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133111705
(1R,7S)-N-methyl-4-oxo-3-(2-pyridin-4-ylethyl)-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70704937
(1S,7R)-6-(4-methyl-1,4-diazepane-1-carbonyl)-3-pentan-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133123747
N-methyl-4-oxo-3-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 78082531
(1R,7S)-3-tert-butyl-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70734561
(1R,7S)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-4-oxo-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70761905
(1R,7S)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70749174
(1S,7R)-3-(2-ethylbutyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133125412
(1R,7S)-3-pentan-3-yl-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70724984
(1S,7R)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxo-3-(2-pyridin-4-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133115245
(1R,7S)-3-(2,2-dimethylpropyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70754237
(1S,5S,6R,7R)-3-[(2R)-butan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7088157

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-N-methyl-4-oxo-3-pentan-3-yl-N-(pyrazin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1R,7S)-N-methyl-4-oxo-3-pentan-3-yl-N-(pyrazin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 70740343) is (1R,7S)-N-methyl-4-oxo-3-pentan-3-yl-N-(pyrazin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1R,7S)-N-methyl-4-oxo-3-pentan-3-yl-N-(pyrazin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1R,7S)-N-methyl-4-oxo-3-pentan-3-yl-N-(pyrazin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is CCC(CC)N1C[C@]23C=C[C@H](O2)C(C(=O)N(C)Cc2cnccn2)C3C1=O.
What is the InChIKey of (1R,7S)-N-methyl-4-oxo-3-pentan-3-yl-N-(pyrazin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is GHMZIACKTAYPRV-QVUWHDNHSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-4-14(5-2)24-12-20-7-6-15(27-20)16(17(20)19(24)26)18(25)23(3)11-13-10-21-8-9-22-13/h6-10,14-17H,4-5,11-12H2,1-3H3/t15-,16?,17?,20-/m0/s1.
What are the key properties of (1R,7S)-N-methyl-4-oxo-3-pentan-3-yl-N-(pyrazin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1R,7S)-N-methyl-4-oxo-3-pentan-3-yl-N-(pyrazin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 370.45 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-N-methyl-4-oxo-3-pentan-3-yl-N-(pyrazin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 70740343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).