(2S,12S,14S)-2-butan-2-yl-14-methyl-1,10,13-triazabicyclo[10.3.0]pentadecane-9,15-dione

C17H31N3O2 — CID 155931343

IUPAC(2S,12S,14S)-2-butan-2-yl-14-methyl-1,10,13-triazabicyclo[10.3.0]pentadecane-9,15-dione
SMILESCCC(C)[C@@H]1CCCCCCC(=O)NC[C@H]2N[C@@H](C)C(=O)N21
InChIInChI=1S/C17H31N3O2/c1-4-12(2)14-9-7-5-6-8-10-16(21)18-11-15-19-13(3)17(22)20(14)15/h12-15,19H,4-11H2,1-3H3,(H,18,21)/t12?,13-,14-,15-/m0/s1
InChIKeyYRBRAUFQELBUPR-WLUIXCMPSA-N
MW309.45 g/mol
LogP2.02
Rot. Bonds2

About (2S,12S,14S)-2-butan-2-yl-14-methyl-1,10,13-triazabicyclo[10.3.0]pentadecane-9,15-dione

(2S,12S,14S)-2-butan-2-yl-14-methyl-1,10,13-triazabicyclo[10.3.0]pentadecane-9,15-dione (PubChem CID 155931343) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is (2S,12S,14S)-2-butan-2-yl-14-methyl-1,10,13-triazabicyclo[10.3.0]pentadecane-9,15-dione.

Molecular Properties

Compound Name(2S,12S,14S)-2-butan-2-yl-14-methyl-1,10,13-triazabicyclo[10.3.0]pentadecane-9,15-dione
PubChem CID155931343
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name(2S,12S,14S)-2-butan-2-yl-14-methyl-1,10,13-triazabicyclo[10.3.0]pentadecane-9,15-dione
SMILESCCC(C)[C@@H]1CCCCCCC(=O)NC[C@H]2N[C@@H](C)C(=O)N21
InChIInChI=1S/C17H31N3O2/c1-4-12(2)14-9-7-5-6-8-10-16(21)18-11-15-19-13(3)17(22)20(14)15/h12-15,19H,4-11H2,1-3H3,(H,18,21)/t12?,13-,14-,15-/m0/s1
InChIKeyYRBRAUFQELBUPR-WLUIXCMPSA-N
XLogP2.02
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,12S,14S)-2-butan-2-yl-14-methyl-1,10,13-triazabicyclo[10.3.0]pentadecane-9,15-dione with MolForge

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Related Compounds

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2-(2-Oxo-4-pentylpyrrolidin-1-yl)butanamide
CID 9856179
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CID 4192869
N-cyclohexyl-N-methyl-2-[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4520677
Proline scaffold, 9
CID 42618107
Proline scaffold, 10
CID 42618108
Proline scaffold, 29
CID 42618126
Proline scaffold, 30
CID 42618127
Proline scaffold, 33
CID 42618130
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N,N-di(propan-2-yl)acetamide
CID 2578454

Frequently Asked Questions

What is the IUPAC name of (2S,12S,14S)-2-butan-2-yl-14-methyl-1,10,13-triazabicyclo[10.3.0]pentadecane-9,15-dione?
The IUPAC name of (2S,12S,14S)-2-butan-2-yl-14-methyl-1,10,13-triazabicyclo[10.3.0]pentadecane-9,15-dione (CID 155931343) is (2S,12S,14S)-2-butan-2-yl-14-methyl-1,10,13-triazabicyclo[10.3.0]pentadecane-9,15-dione.
What is the SMILES notation for (2S,12S,14S)-2-butan-2-yl-14-methyl-1,10,13-triazabicyclo[10.3.0]pentadecane-9,15-dione?
The canonical SMILES for (2S,12S,14S)-2-butan-2-yl-14-methyl-1,10,13-triazabicyclo[10.3.0]pentadecane-9,15-dione is CCC(C)[C@@H]1CCCCCCC(=O)NC[C@H]2N[C@@H](C)C(=O)N21.
What is the InChIKey of (2S,12S,14S)-2-butan-2-yl-14-methyl-1,10,13-triazabicyclo[10.3.0]pentadecane-9,15-dione?
The InChIKey is YRBRAUFQELBUPR-WLUIXCMPSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-4-12(2)14-9-7-5-6-8-10-16(21)18-11-15-19-13(3)17(22)20(14)15/h12-15,19H,4-11H2,1-3H3,(H,18,21)/t12?,13-,14-,15-/m0/s1.
What are the key properties of (2S,12S,14S)-2-butan-2-yl-14-methyl-1,10,13-triazabicyclo[10.3.0]pentadecane-9,15-dione?
(2S,12S,14S)-2-butan-2-yl-14-methyl-1,10,13-triazabicyclo[10.3.0]pentadecane-9,15-dione has a molecular weight of 309.45 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,12S,14S)-2-butan-2-yl-14-methyl-1,10,13-triazabicyclo[10.3.0]pentadecane-9,15-dione is sourced from PubChem (CID 155931343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).