(1S,2S,8R,9R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-11-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

C23H32N6O3 — CID 171992328

IUPAC(1S,2S,8R,9R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-11-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESCc1cc(CN2C[C@@H]3C[C@H](C2)[C@H](C(=O)NCc2cnn(C)c2C)N2C(=O)CCC[C@@H]32)no1
InChIInChI=1S/C23H32N6O3/c1-14-7-19(26-32-14)13-28-11-16-8-17(12-28)22(29-20(16)5-4-6-21(29)30)23(31)24-9-18-10-25-27(3)15(18)2/h7,10,16-17,20,22H,4-6,8-9,11-13H2,1-3H3,(H,24,31)/t16-,17+,20-,22+/m0/s1
InChIKeyGWWVTBJFXRZPHH-KAULMNLWSA-N
MW440.55 g/mol
LogP1.54
Rot. Bonds5

About (1S,2S,8R,9R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-11-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

(1S,2S,8R,9R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-11-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (PubChem CID 171992328) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is (1S,2S,8R,9R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-11-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.

Molecular Properties

Compound Name(1S,2S,8R,9R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-11-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
PubChem CID171992328
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC Name(1S,2S,8R,9R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-11-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESCc1cc(CN2C[C@@H]3C[C@H](C2)[C@H](C(=O)NCc2cnn(C)c2C)N2C(=O)CCC[C@@H]32)no1
InChIInChI=1S/C23H32N6O3/c1-14-7-19(26-32-14)13-28-11-16-8-17(12-28)22(29-20(16)5-4-6-21(29)30)23(31)24-9-18-10-25-27(3)15(18)2/h7,10,16-17,20,22H,4-6,8-9,11-13H2,1-3H3,(H,24,31)/t16-,17+,20-,22+/m0/s1
InChIKeyGWWVTBJFXRZPHH-KAULMNLWSA-N
XLogP1.54
TPSA96.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,2S,8R,9R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-11-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide with MolForge

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Related Compounds

(1S,2S,8R,9R)-6-oxo-11-(pyridin-4-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171992305
(1S,2S,8R,9R)-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171991815
3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 19620296
(1R,2S,8R,9S)-11-(2,1,3-benzoxadiazol-4-ylmethyl)-N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171914391
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 106047326
(1R,2S,8R,9S)-11-benzyl-N-[2-(1H-imidazol-2-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171908673
(1S,2S,8R,9R)-N-benzyl-11-(5-cyano-2-pyridinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171992027
(1R,2S,8R,9S)-N-(3,3-difluorocyclobutyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171907636
(1R,2S,8R,9S)-11-(6-methylpyrazin-2-yl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171386931
(2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 106047444
(1R,2S,8R,9S)-11-(2-methylpyrimidin-4-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171388169
(3R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 25371700

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8R,9R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-11-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The IUPAC name of (1S,2S,8R,9R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-11-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (CID 171992328) is (1S,2S,8R,9R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-11-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.
What is the SMILES notation for (1S,2S,8R,9R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-11-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The canonical SMILES for (1S,2S,8R,9R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-11-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is Cc1cc(CN2C[C@@H]3C[C@H](C2)[C@H](C(=O)NCc2cnn(C)c2C)N2C(=O)CCC[C@@H]32)no1.
What is the InChIKey of (1S,2S,8R,9R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-11-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The InChIKey is GWWVTBJFXRZPHH-KAULMNLWSA-N. The full InChI is InChI=1S/C23H32N6O3/c1-14-7-19(26-32-14)13-28-11-16-8-17(12-28)22(29-20(16)5-4-6-21(29)30)23(31)24-9-18-10-25-27(3)15(18)2/h7,10,16-17,20,22H,4-6,8-9,11-13H2,1-3H3,(H,24,31)/t16-,17+,20-,22+/m0/s1.
What are the key properties of (1S,2S,8R,9R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-11-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
(1S,2S,8R,9R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-11-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8R,9R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-11-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is sourced from PubChem (CID 171992328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).