[(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

C25H34N4O — CID 110140762

IUPAC[(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCC(C)c1cc(C(=O)N2[C@@H](Cc3ccccc3)[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3C)n[nH]1
InChIInChI=1S/C25H34N4O/c1-16(2)18-14-19(27-26-18)24(30)29-20(13-17-9-6-5-7-10-17)21-15-25(3)22(28(21)4)11-8-12-23(25)29/h5-7,9-10,14,16,20-23H,8,11-13,15H2,1-4H3,(H,26,27)/t20-,21-,22-,23+,25-/m0/s1
InChIKeyCESYFDAFIHGAGG-WHGMEAMLSA-N
MW406.57 g/mol
LogP4.23
Rot. Bonds4

About [(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

[(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 110140762) has the molecular formula C25H34N4O and a molecular weight of 406.57 g/mol. Its IUPAC name is [(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID110140762
Molecular FormulaC25H34N4O
Molecular Weight406.57 g/mol
Exact Mass406.27
IUPAC Name[(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCC(C)c1cc(C(=O)N2[C@@H](Cc3ccccc3)[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3C)n[nH]1
InChIInChI=1S/C25H34N4O/c1-16(2)18-14-19(27-26-18)24(30)29-20(13-17-9-6-5-7-10-17)21-15-25(3)22(28(21)4)11-8-12-23(25)29/h5-7,9-10,14,16,20-23H,8,11-13,15H2,1-4H3,(H,26,27)/t20-,21-,22-,23+,25-/m0/s1
InChIKeyCESYFDAFIHGAGG-WHGMEAMLSA-N
XLogP4.23
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone with MolForge

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Related Compounds

US10022354, Example 61
CID 121279700
US10022354, Example 183
CID 121279732
phenyl(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methanone
CID 17582198
[4-[3,4-Difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone
CID 118483410
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(1H-indazol-3-yl)ethane-1,2-dione
CID 6481410
1H-Indazole-3-carboxylic acid (8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl)-amide
CID 10062433
1-(4-Fluorophenyl)-2-[4-(5-methyl-2H-pyrazole-3-carbonyl)-piperazin-1-yl]ethanone
CID 24811418
(3-phenyl-3,4-dihydropyrazol-2-yl)-[1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]methanone
CID 122703588
N-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]benzamide
CID 137638363
1H-indazol-3-yl(piperidin-1-yl)methanone
CID 1505877
US10022354, Example 156
CID 121279662
US10022354, Example 155
CID 121279664

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (CID 110140762) is [(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is CC(C)c1cc(C(=O)N2[C@@H](Cc3ccccc3)[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3C)n[nH]1.
What is the InChIKey of [(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is CESYFDAFIHGAGG-WHGMEAMLSA-N. The full InChI is InChI=1S/C25H34N4O/c1-16(2)18-14-19(27-26-18)24(30)29-20(13-17-9-6-5-7-10-17)21-15-25(3)22(28(21)4)11-8-12-23(25)29/h5-7,9-10,14,16,20-23H,8,11-13,15H2,1-4H3,(H,26,27)/t20-,21-,22-,23+,25-/m0/s1.
What are the key properties of [(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
[(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 406.57 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 110140762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).