1-[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone

C26H33N3O3 — CID 110140801

IUPAC1-[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone
SMILESCC(=O)N1[C@H]2CCC[C@H]3N(C(=O)c4cc(C(C)C)no4)[C@@H](Cc4ccccc4)[C@@H]1C[C@@]23C
InChIInChI=1S/C26H33N3O3/c1-16(2)19-14-22(32-27-19)25(31)29-20(13-18-9-6-5-7-10-18)21-15-26(4)23(28(21)17(3)30)11-8-12-24(26)29/h5-7,9-10,14,16,20-21,23-24H,8,11-13,15H2,1-4H3/t20-,21-,23-,24+,26-/m0/s1
InChIKeyYDJZUSVMGJTJAK-XYYTWLRXSA-N
MW435.57 g/mol
LogP4.41
Rot. Bonds4

About 1-[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone

1-[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone (PubChem CID 110140801) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone
PubChem CID110140801
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name1-[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone
SMILESCC(=O)N1[C@H]2CCC[C@H]3N(C(=O)c4cc(C(C)C)no4)[C@@H](Cc4ccccc4)[C@@H]1C[C@@]23C
InChIInChI=1S/C26H33N3O3/c1-16(2)19-14-22(32-27-19)25(31)29-20(13-18-9-6-5-7-10-18)21-15-26(4)23(28(21)17(3)30)11-8-12-24(26)29/h5-7,9-10,14,16,20-21,23-24H,8,11-13,15H2,1-4H3/t20-,21-,23-,24+,26-/m0/s1
InChIKeyYDJZUSVMGJTJAK-XYYTWLRXSA-N
XLogP4.41
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone with MolForge

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Related Compounds

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1-Benzhydryl-4-[(5-isopropylisoxazol-3-yl)carbonyl]piperazine
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3-Methylisoxazol-5-yl 4-benzylpiperazinyl ketone
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3-methyl-N-[1-[(1-phenylcyclohexyl)methyl]piperidin-4-yl]-1,2-oxazole-5-carboxamide
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N,N-dibutyl-3-phenyl-1,2-oxazole-5-carboxamide
CID 54770484
N,N-dipentyl-3-phenyl-1,2-oxazole-5-carboxamide
CID 54770485
5-Methylisoxazol-3-yl 4-benzylpiperidyl ketone
CID 2971133
2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]acetamide
CID 16189213
1-Benzhydryl-4-[(5-methylisoxazol-3-yl)carbonyl]piperazine
CID 3244419
(4-Benzhydrylpiperazin-1-yl)-(5-propyl-1,2-oxazol-3-yl)methanone
CID 5307213
4-(Diphenylmethyl)piperazinyl 5-cyclopropylisoxazol-3-yl ketone
CID 5307265
(4-Benzhydrylpiperazin-1-yl)-(3-methyl-1,2-oxazol-5-yl)methanone
CID 5308036

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone?
The IUPAC name of 1-[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone (CID 110140801) is 1-[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone.
What is the SMILES notation for 1-[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone?
The canonical SMILES for 1-[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone is CC(=O)N1[C@H]2CCC[C@H]3N(C(=O)c4cc(C(C)C)no4)[C@@H](Cc4ccccc4)[C@@H]1C[C@@]23C.
What is the InChIKey of 1-[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone?
The InChIKey is YDJZUSVMGJTJAK-XYYTWLRXSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-16(2)19-14-22(32-27-19)25(31)29-20(13-18-9-6-5-7-10-18)21-15-26(4)23(28(21)17(3)30)11-8-12-24(26)29/h5-7,9-10,14,16,20-21,23-24H,8,11-13,15H2,1-4H3/t20-,21-,23-,24+,26-/m0/s1.
What are the key properties of 1-[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone?
1-[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone has a molecular weight of 435.57 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone is sourced from PubChem (CID 110140801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).