(1R,2R,9R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C19H28N4O2 — CID 110195007

IUPAC(1R,2R,9R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1cc(C)n(CCC(=O)N2C[C@H]3C[C@H](C2)[C@H]2CCCC(=O)N2C3)n1
InChIInChI=1S/C19H28N4O2/c1-13-8-14(2)23(20-13)7-6-18(24)21-10-15-9-16(12-21)17-4-3-5-19(25)22(17)11-15/h8,15-17H,3-7,9-12H2,1-2H3/t15-,16-,17-/m1/s1
InChIKeyKVQQNFLHCWIGNZ-BRWVUGGUSA-N
MW344.46 g/mol
LogP1.75
Rot. Bonds3

About (1R,2R,9R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2R,9R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 110195007) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (1R,2R,9R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2R,9R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID110195007
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name(1R,2R,9R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1cc(C)n(CCC(=O)N2C[C@H]3C[C@H](C2)[C@H]2CCCC(=O)N2C3)n1
InChIInChI=1S/C19H28N4O2/c1-13-8-14(2)23(20-13)7-6-18(24)21-10-15-9-16(12-21)17-4-3-5-19(25)22(17)11-15/h8,15-17H,3-7,9-12H2,1-2H3/t15-,16-,17-/m1/s1
InChIKeyKVQQNFLHCWIGNZ-BRWVUGGUSA-N
XLogP1.75
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,9R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2R,9R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 110195007) is (1R,2R,9R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2R,9R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2R,9R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is Cc1cc(C)n(CCC(=O)N2C[C@H]3C[C@H](C2)[C@H]2CCCC(=O)N2C3)n1.
What is the InChIKey of (1R,2R,9R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is KVQQNFLHCWIGNZ-BRWVUGGUSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-13-8-14(2)23(20-13)7-6-18(24)21-10-15-9-16(12-21)17-4-3-5-19(25)22(17)11-15/h8,15-17H,3-7,9-12H2,1-2H3/t15-,16-,17-/m1/s1.
What are the key properties of (1R,2R,9R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2R,9R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 344.46 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 110195007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).