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

C25H29N3O3 — CID 110141319

IUPAC1-[(1S,2S,4R,8S,9S)-2-benzyl-3-(3-hydroxypyridine-2-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone
SMILESCC(=O)N1[C@H]2CCC[C@H]3N(C(=O)c4ncccc4O)[C@@H](Cc4ccccc4)[C@@H]1C[C@@]23C
InChIInChI=1S/C25H29N3O3/c1-16(29)27-19-15-25(2)21(27)11-6-12-22(25)28(18(19)14-17-8-4-3-5-9-17)24(31)23-20(30)10-7-13-26-23/h3-5,7-10,13,18-19,21-22,30H,6,11-12,14-15H2,1-2H3/t18-,19-,21-,22+,25-/m0/s1
InChIKeyZFFCXFRLYWQXEC-ATMZJQGESA-N
MW419.53 g/mol
LogP3.40
Rot. Bonds3

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

1-[(1S,2S,4R,8S,9S)-2-benzyl-3-(3-hydroxypyridine-2-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone (PubChem CID 110141319) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[(1S,2S,4R,8S,9S)-2-benzyl-3-(3-hydroxypyridine-2-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,4R,8S,9S)-2-benzyl-3-(3-hydroxypyridine-2-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone
PubChem CID110141319
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name1-[(1S,2S,4R,8S,9S)-2-benzyl-3-(3-hydroxypyridine-2-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone
SMILESCC(=O)N1[C@H]2CCC[C@H]3N(C(=O)c4ncccc4O)[C@@H](Cc4ccccc4)[C@@H]1C[C@@]23C
InChIInChI=1S/C25H29N3O3/c1-16(29)27-19-15-25(2)21(27)11-6-12-22(25)28(18(19)14-17-8-4-3-5-9-17)24(31)23-20(30)10-7-13-26-23/h3-5,7-10,13,18-19,21-22,30H,6,11-12,14-15H2,1-2H3/t18-,19-,21-,22+,25-/m0/s1
InChIKeyZFFCXFRLYWQXEC-ATMZJQGESA-N
XLogP3.40
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R,8S,9S)-2-benzyl-3-(3-hydroxypyridine-2-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone?
The IUPAC name of 1-[(1S,2S,4R,8S,9S)-2-benzyl-3-(3-hydroxypyridine-2-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone (CID 110141319) is 1-[(1S,2S,4R,8S,9S)-2-benzyl-3-(3-hydroxypyridine-2-carbonyl)-9-methyl-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-3-(3-hydroxypyridine-2-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone?
The canonical SMILES for 1-[(1S,2S,4R,8S,9S)-2-benzyl-3-(3-hydroxypyridine-2-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone is CC(=O)N1[C@H]2CCC[C@H]3N(C(=O)c4ncccc4O)[C@@H](Cc4ccccc4)[C@@H]1C[C@@]23C.
What is the InChIKey of 1-[(1S,2S,4R,8S,9S)-2-benzyl-3-(3-hydroxypyridine-2-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone?
The InChIKey is ZFFCXFRLYWQXEC-ATMZJQGESA-N. The full InChI is InChI=1S/C25H29N3O3/c1-16(29)27-19-15-25(2)21(27)11-6-12-22(25)28(18(19)14-17-8-4-3-5-9-17)24(31)23-20(30)10-7-13-26-23/h3-5,7-10,13,18-19,21-22,30H,6,11-12,14-15H2,1-2H3/t18-,19-,21-,22+,25-/m0/s1.
What are the key properties of 1-[(1S,2S,4R,8S,9S)-2-benzyl-3-(3-hydroxypyridine-2-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone?
1-[(1S,2S,4R,8S,9S)-2-benzyl-3-(3-hydroxypyridine-2-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone has a molecular weight of 419.53 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 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-3-(3-hydroxypyridine-2-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone is sourced from PubChem (CID 110141319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).