(1S,7S)-1-methyl-8-[3-(5-methylpyrazol-1-yl)propanoyl]-2,8-diazabicyclo[5.5.0]dodecan-3-one

C18H28N4O2 — CID 110126157

IUPAC(1S,7S)-1-methyl-8-[3-(5-methylpyrazol-1-yl)propanoyl]-2,8-diazabicyclo[5.5.0]dodecan-3-one
SMILESCc1ccnn1CCC(=O)N1CCCC[C@]2(C)NC(=O)CCC[C@H]12
InChIInChI=1S/C18H28N4O2/c1-14-8-11-19-22(14)13-9-17(24)21-12-4-3-10-18(2)15(21)6-5-7-16(23)20-18/h8,11,15H,3-7,9-10,12-13H2,1-2H3,(H,20,23)/t15-,18-/m0/s1
InChIKeyBTSZYXQWBOABPI-YJBOKZPZSA-N
MW332.45 g/mol
LogP2.02
Rot. Bonds3

About (1S,7S)-1-methyl-8-[3-(5-methylpyrazol-1-yl)propanoyl]-2,8-diazabicyclo[5.5.0]dodecan-3-one

(1S,7S)-1-methyl-8-[3-(5-methylpyrazol-1-yl)propanoyl]-2,8-diazabicyclo[5.5.0]dodecan-3-one (PubChem CID 110126157) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is (1S,7S)-1-methyl-8-[3-(5-methylpyrazol-1-yl)propanoyl]-2,8-diazabicyclo[5.5.0]dodecan-3-one.

Molecular Properties

Compound Name(1S,7S)-1-methyl-8-[3-(5-methylpyrazol-1-yl)propanoyl]-2,8-diazabicyclo[5.5.0]dodecan-3-one
PubChem CID110126157
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name(1S,7S)-1-methyl-8-[3-(5-methylpyrazol-1-yl)propanoyl]-2,8-diazabicyclo[5.5.0]dodecan-3-one
SMILESCc1ccnn1CCC(=O)N1CCCC[C@]2(C)NC(=O)CCC[C@H]12
InChIInChI=1S/C18H28N4O2/c1-14-8-11-19-22(14)13-9-17(24)21-12-4-3-10-18(2)15(21)6-5-7-16(23)20-18/h8,11,15H,3-7,9-10,12-13H2,1-2H3,(H,20,23)/t15-,18-/m0/s1
InChIKeyBTSZYXQWBOABPI-YJBOKZPZSA-N
XLogP2.02
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,7S)-1-methyl-8-[3-(5-methylpyrazol-1-yl)propanoyl]-2,8-diazabicyclo[5.5.0]dodecan-3-one?
The IUPAC name of (1S,7S)-1-methyl-8-[3-(5-methylpyrazol-1-yl)propanoyl]-2,8-diazabicyclo[5.5.0]dodecan-3-one (CID 110126157) is (1S,7S)-1-methyl-8-[3-(5-methylpyrazol-1-yl)propanoyl]-2,8-diazabicyclo[5.5.0]dodecan-3-one.
What is the SMILES notation for (1S,7S)-1-methyl-8-[3-(5-methylpyrazol-1-yl)propanoyl]-2,8-diazabicyclo[5.5.0]dodecan-3-one?
The canonical SMILES for (1S,7S)-1-methyl-8-[3-(5-methylpyrazol-1-yl)propanoyl]-2,8-diazabicyclo[5.5.0]dodecan-3-one is Cc1ccnn1CCC(=O)N1CCCC[C@]2(C)NC(=O)CCC[C@H]12.
What is the InChIKey of (1S,7S)-1-methyl-8-[3-(5-methylpyrazol-1-yl)propanoyl]-2,8-diazabicyclo[5.5.0]dodecan-3-one?
The InChIKey is BTSZYXQWBOABPI-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-14-8-11-19-22(14)13-9-17(24)21-12-4-3-10-18(2)15(21)6-5-7-16(23)20-18/h8,11,15H,3-7,9-10,12-13H2,1-2H3,(H,20,23)/t15-,18-/m0/s1.
What are the key properties of (1S,7S)-1-methyl-8-[3-(5-methylpyrazol-1-yl)propanoyl]-2,8-diazabicyclo[5.5.0]dodecan-3-one?
(1S,7S)-1-methyl-8-[3-(5-methylpyrazol-1-yl)propanoyl]-2,8-diazabicyclo[5.5.0]dodecan-3-one has a molecular weight of 332.45 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-1-methyl-8-[3-(5-methylpyrazol-1-yl)propanoyl]-2,8-diazabicyclo[5.5.0]dodecan-3-one is sourced from PubChem (CID 110126157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).