[(1S,2R,4R,8S,9R)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone

C26H31N5O2 — CID 110141082

IUPAC[(1S,2R,4R,8S,9R)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone
SMILESCCn1cc(-c2cc(C(=O)N3[C@H]4CCC[C@H]5N[C@H](Cc6ccccc6)[C@@H]3C[C@@]45C)on2)cn1
InChIInChI=1S/C26H31N5O2/c1-3-30-16-18(15-27-30)19-13-22(33-29-19)25(32)31-21-14-26(2)23(10-7-11-24(26)31)28-20(21)12-17-8-5-4-6-9-17/h4-6,8-9,13,15-16,20-21,23-24,28H,3,7,10-12,14H2,1-2H3/t20-,21+,23-,24+,26-/m1/s1
InChIKeyOXQCKHRKUVPVGC-LCTKTHOQSA-N
MW445.57 g/mol
LogP3.91
Rot. Bonds5

About [(1S,2R,4R,8S,9R)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone

[(1S,2R,4R,8S,9R)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone (PubChem CID 110141082) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is [(1S,2R,4R,8S,9R)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Name[(1S,2R,4R,8S,9R)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone
PubChem CID110141082
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name[(1S,2R,4R,8S,9R)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone
SMILESCCn1cc(-c2cc(C(=O)N3[C@H]4CCC[C@H]5N[C@H](Cc6ccccc6)[C@@H]3C[C@@]45C)on2)cn1
InChIInChI=1S/C26H31N5O2/c1-3-30-16-18(15-27-30)19-13-22(33-29-19)25(32)31-21-14-26(2)23(10-7-11-24(26)31)28-20(21)12-17-8-5-4-6-9-17/h4-6,8-9,13,15-16,20-21,23-24,28H,3,7,10-12,14H2,1-2H3/t20-,21+,23-,24+,26-/m1/s1
InChIKeyOXQCKHRKUVPVGC-LCTKTHOQSA-N
XLogP3.91
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,2R,4R,8S,9R)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,8S,9R)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone?
The IUPAC name of [(1S,2R,4R,8S,9R)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone (CID 110141082) is [(1S,2R,4R,8S,9R)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for [(1S,2R,4R,8S,9R)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone?
The canonical SMILES for [(1S,2R,4R,8S,9R)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone is CCn1cc(-c2cc(C(=O)N3[C@H]4CCC[C@H]5N[C@H](Cc6ccccc6)[C@@H]3C[C@@]45C)on2)cn1.
What is the InChIKey of [(1S,2R,4R,8S,9R)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone?
The InChIKey is OXQCKHRKUVPVGC-LCTKTHOQSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-3-30-16-18(15-27-30)19-13-22(33-29-19)25(32)31-21-14-26(2)23(10-7-11-24(26)31)28-20(21)12-17-8-5-4-6-9-17/h4-6,8-9,13,15-16,20-21,23-24,28H,3,7,10-12,14H2,1-2H3/t20-,21+,23-,24+,26-/m1/s1.
What are the key properties of [(1S,2R,4R,8S,9R)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone?
[(1S,2R,4R,8S,9R)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone has a molecular weight of 445.57 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R,8S,9R)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 110141082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).