5-[(1R,6S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile

C23H25N7O3 — CID 71051680

IUPAC5-[(1R,6S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile
SMILESCc1cc(N2C(=O)[C@@H]3C4C[C@H](CN4C(=O)c4cc(C(C)(C)C)nn4C)N3C2=O)cnc1C#N
InChIInChI=1S/C23H25N7O3/c1-12-6-13(10-25-15(12)9-24)30-21(32)19-16-7-14(29(19)22(30)33)11-28(16)20(31)17-8-18(23(2,3)4)26-27(17)5/h6,8,10,14,16,19H,7,11H2,1-5H3/t14-,16?,19+/m1/s1
InChIKeyWTIHOVDYPQFAFN-QWNRATHESA-N
MW447.50 g/mol
LogP1.73
Rot. Bonds2

About 5-[(1R,6S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile

5-[(1R,6S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile (PubChem CID 71051680) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is 5-[(1R,6S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(1R,6S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile
PubChem CID71051680
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Name5-[(1R,6S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile
SMILESCc1cc(N2C(=O)[C@@H]3C4C[C@H](CN4C(=O)c4cc(C(C)(C)C)nn4C)N3C2=O)cnc1C#N
InChIInChI=1S/C23H25N7O3/c1-12-6-13(10-25-15(12)9-24)30-21(32)19-16-7-14(29(19)22(30)33)11-28(16)20(31)17-8-18(23(2,3)4)26-27(17)5/h6,8,10,14,16,19H,7,11H2,1-5H3/t14-,16?,19+/m1/s1
InChIKeyWTIHOVDYPQFAFN-QWNRATHESA-N
XLogP1.73
TPSA115.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,6R)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 58595705
5-[(1R,6S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile
CID 71051682
methyl 4-[(1R,6S)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-8-yl]-4-oxobutanoate
CID 71051615
5-[(5R,8S,8aS)-5,8-dimethyl-1,3-dioxo-7-[2-(trifluoromethyl)benzoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-3-methylpyridine-2-carbonitrile
CID 142258523
4-[(6S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile
CID 71058694
4-[(1S,7S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
CID 90843224
5-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile
CID 23599302
4-[(6S)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile
CID 71058745
propan-2-yl (1R,6S)-4-(1-cyanoisoquinolin-4-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 71051609
4-[(1S,6R,7S)-8-(1,2-oxazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 69308422
4-[9-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile
CID 87982932
(1S,6R,7S)-4-(4-cyano-3-iodophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 23599016

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,6S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile?
The IUPAC name of 5-[(1R,6S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile (CID 71051680) is 5-[(1R,6S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[(1R,6S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile?
The canonical SMILES for 5-[(1R,6S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile is Cc1cc(N2C(=O)[C@@H]3C4C[C@H](CN4C(=O)c4cc(C(C)(C)C)nn4C)N3C2=O)cnc1C#N.
What is the InChIKey of 5-[(1R,6S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile?
The InChIKey is WTIHOVDYPQFAFN-QWNRATHESA-N. The full InChI is InChI=1S/C23H25N7O3/c1-12-6-13(10-25-15(12)9-24)30-21(32)19-16-7-14(29(19)22(30)33)11-28(16)20(31)17-8-18(23(2,3)4)26-27(17)5/h6,8,10,14,16,19H,7,11H2,1-5H3/t14-,16?,19+/m1/s1.
What are the key properties of 5-[(1R,6S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile?
5-[(1R,6S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile has a molecular weight of 447.50 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,6S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 71051680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).