[5-[5-[(1S,3S)-3-(2-diazoacetyl)cyclopentyl]oxy-6-methylpyrazin-2-yl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate

C23H30N8O4 — CID 156900175

IUPAC[5-[5-[(1S,3S)-3-(2-diazoacetyl)cyclopentyl]oxy-6-methylpyrazin-2-yl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate
SMILESCc1nc(-c2nnn(C)c2COC(=O)N(C)CC2CCC2)cnc1O[C@H]1CC[C@H](C(=O)C=[N+]=[N-])C1
InChIInChI=1S/C23H30N8O4/c1-14-22(35-17-8-7-16(9-17)20(32)11-26-24)25-10-18(27-14)21-19(31(3)29-28-21)13-34-23(33)30(2)12-15-5-4-6-15/h10-11,15-17H,4-9,12-13H2,1-3H3/t16-,17-/m0/s1
InChIKeyWDUPBTBKKZTWHH-IRXDYDNUSA-N
MW482.55 g/mol
LogP2.37
Rot. Bonds9

About [5-[5-[(1S,3S)-3-(2-diazoacetyl)cyclopentyl]oxy-6-methylpyrazin-2-yl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate

[5-[5-[(1S,3S)-3-(2-diazoacetyl)cyclopentyl]oxy-6-methylpyrazin-2-yl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate (PubChem CID 156900175) has the molecular formula C23H30N8O4 and a molecular weight of 482.55 g/mol. Its IUPAC name is [5-[5-[(1S,3S)-3-(2-diazoacetyl)cyclopentyl]oxy-6-methylpyrazin-2-yl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate.

Molecular Properties

Compound Name[5-[5-[(1S,3S)-3-(2-diazoacetyl)cyclopentyl]oxy-6-methylpyrazin-2-yl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate
PubChem CID156900175
Molecular FormulaC23H30N8O4
Molecular Weight482.55 g/mol
Exact Mass482.24
IUPAC Name[5-[5-[(1S,3S)-3-(2-diazoacetyl)cyclopentyl]oxy-6-methylpyrazin-2-yl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate
SMILESCc1nc(-c2nnn(C)c2COC(=O)N(C)CC2CCC2)cnc1O[C@H]1CC[C@H](C(=O)C=[N+]=[N-])C1
InChIInChI=1S/C23H30N8O4/c1-14-22(35-17-8-7-16(9-17)20(32)11-26-24)25-10-18(27-14)21-19(31(3)29-28-21)13-34-23(33)30(2)12-15-5-4-6-15/h10-11,15-17H,4-9,12-13H2,1-3H3/t16-,17-/m0/s1
InChIKeyWDUPBTBKKZTWHH-IRXDYDNUSA-N
XLogP2.37
TPSA148.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3S,5S)-5-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]oxane-3-carboxylic acid
CID 164831229
propan-2-yl 2-[(1S,3S)-3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclopentyl]acetate
CID 156900170
3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylic acid
CID 164831241
(1S,2S,4R,6S)-4-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[4.2.0]octane-2-carboxylic acid
CID 155424742
ethyl (2S)-2-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate
CID 155745512
(1S,2R,5R,6R)-2-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylic acid
CID 155415008
(1S)-3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid
CID 147187379
potassium trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 165157869
cis-(1S,3R)-3-[[2-methyl-6-[1-methyl-5-[[methyl(pentyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;cis-(1R,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(pentyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(pentyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1R,3R)-3-[[2-methyl-6-[1-methyl-5-[[methyl(pentyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 163955599
trans-(1S,3S)-3-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 149002041
[5-[6-ethyl-5-[(2S)-spiro[2.5]octan-2-yl]oxy-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate
CID 145423830
trans-(1S,3S)-3-[[6-[5-[[but-1-en-2-yl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 146426439

Frequently Asked Questions

What is the IUPAC name of [5-[5-[(1S,3S)-3-(2-diazoacetyl)cyclopentyl]oxy-6-methylpyrazin-2-yl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate?
The IUPAC name of [5-[5-[(1S,3S)-3-(2-diazoacetyl)cyclopentyl]oxy-6-methylpyrazin-2-yl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate (CID 156900175) is [5-[5-[(1S,3S)-3-(2-diazoacetyl)cyclopentyl]oxy-6-methylpyrazin-2-yl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate.
What is the SMILES notation for [5-[5-[(1S,3S)-3-(2-diazoacetyl)cyclopentyl]oxy-6-methylpyrazin-2-yl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate?
The canonical SMILES for [5-[5-[(1S,3S)-3-(2-diazoacetyl)cyclopentyl]oxy-6-methylpyrazin-2-yl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate is Cc1nc(-c2nnn(C)c2COC(=O)N(C)CC2CCC2)cnc1O[C@H]1CC[C@H](C(=O)C=[N+]=[N-])C1.
What is the InChIKey of [5-[5-[(1S,3S)-3-(2-diazoacetyl)cyclopentyl]oxy-6-methylpyrazin-2-yl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate?
The InChIKey is WDUPBTBKKZTWHH-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H30N8O4/c1-14-22(35-17-8-7-16(9-17)20(32)11-26-24)25-10-18(27-14)21-19(31(3)29-28-21)13-34-23(33)30(2)12-15-5-4-6-15/h10-11,15-17H,4-9,12-13H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of [5-[5-[(1S,3S)-3-(2-diazoacetyl)cyclopentyl]oxy-6-methylpyrazin-2-yl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate?
[5-[5-[(1S,3S)-3-(2-diazoacetyl)cyclopentyl]oxy-6-methylpyrazin-2-yl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate has a molecular weight of 482.55 g/mol, XLogP of 2.37, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[(1S,3S)-3-(2-diazoacetyl)cyclopentyl]oxy-6-methylpyrazin-2-yl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate is sourced from PubChem (CID 156900175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).