but-3-ynyl (1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate

C20H17ClN4O4 — CID 58595699

IUPACbut-3-ynyl (1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESC#CCCOC(=O)N1C[C@H]2CC1[C@@H]1C(=O)N(c3ccc(C#N)c(Cl)c3C)C(=O)N21
InChIInChI=1S/C20H17ClN4O4/c1-3-4-7-29-20(28)23-10-13-8-15(23)17-18(26)25(19(27)24(13)17)14-6-5-12(9-22)16(21)11(14)2/h1,5-6,13,15,17H,4,7-8,10H2,2H3/t13-,15?,17-/m1/s1
InChIKeyOGOXXXCLURLMFG-GWHNWCKOSA-N
MW412.83 g/mol
LogP2.27
Rot. Bonds3

About but-3-ynyl (1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate

but-3-ynyl (1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate (PubChem CID 58595699) has the molecular formula C20H17ClN4O4 and a molecular weight of 412.83 g/mol. Its IUPAC name is but-3-ynyl (1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate.

Molecular Properties

Compound Namebut-3-ynyl (1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
PubChem CID58595699
Molecular FormulaC20H17ClN4O4
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC Namebut-3-ynyl (1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESC#CCCOC(=O)N1C[C@H]2CC1[C@@H]1C(=O)N(c3ccc(C#N)c(Cl)c3C)C(=O)N21
InChIInChI=1S/C20H17ClN4O4/c1-3-4-7-29-20(28)23-10-13-8-15(23)17-18(26)25(19(27)24(13)17)14-6-5-12(9-22)16(21)11(14)2/h1,5-6,13,15,17H,4,7-8,10H2,2H3/t13-,15?,17-/m1/s1
InChIKeyOGOXXXCLURLMFG-GWHNWCKOSA-N
XLogP2.27
TPSA93.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 23599068
(1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
CID 23599069
2-chloro-3-methyl-4-[(1R,6R)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
CID 58595583
[(1S,2R,4R)-4-methyl-2-propan-2-ylcyclohexyl] (1R,6S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 71051578
2-chloro-3-methyl-4-[8-(3-methylbenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
CID 22244200
2-chloro-4-[(1R,6S)-8-(2,2-diphenylacetyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
CID 71051541
4-[(1S,6S,7S)-8-(3-bromobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile
CID 23599121
2-chloro-4-[(1R,6R)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
CID 58595700
2-chloro-4-[(1S,6S,7S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
CID 69306594
but-3-ynyl (1R)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91538610
but-3-ynyl 4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91299740
(1S,6S,7S)-N-(4-bromo-3-methylphenyl)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 23599151

Frequently Asked Questions

What is the IUPAC name of but-3-ynyl (1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate?
The IUPAC name of but-3-ynyl (1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate (CID 58595699) is but-3-ynyl (1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate.
What is the SMILES notation for but-3-ynyl (1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate?
The canonical SMILES for but-3-ynyl (1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate is C#CCCOC(=O)N1C[C@H]2CC1[C@@H]1C(=O)N(c3ccc(C#N)c(Cl)c3C)C(=O)N21.
What is the InChIKey of but-3-ynyl (1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate?
The InChIKey is OGOXXXCLURLMFG-GWHNWCKOSA-N. The full InChI is InChI=1S/C20H17ClN4O4/c1-3-4-7-29-20(28)23-10-13-8-15(23)17-18(26)25(19(27)24(13)17)14-6-5-12(9-22)16(21)11(14)2/h1,5-6,13,15,17H,4,7-8,10H2,2H3/t13-,15?,17-/m1/s1.
What are the key properties of but-3-ynyl (1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate?
but-3-ynyl (1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate has a molecular weight of 412.83 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl (1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate is sourced from PubChem (CID 58595699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).