[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone

C20H30N4O — CID 154569986

IUPAC[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
SMILESCn1nc2c(c1C(=O)N1C[C@@H]3C[C@H](C1)[C@@H]1CCCCN1C3)CCCC2
InChIInChI=1S/C20H30N4O/c1-22-19(16-6-2-3-7-17(16)21-22)20(25)24-12-14-10-15(13-24)18-8-4-5-9-23(18)11-14/h14-15,18H,2-13H2,1H3/t14-,15-,18+/m1/s1
InChIKeyMWUWSQARXFRFGQ-RKVPGOIHSA-N
MW342.49 g/mol
LogP2.25
Rot. Bonds1

About [(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone

[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone (PubChem CID 154569986) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is [(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone.

Molecular Properties

Compound Name[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
PubChem CID154569986
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC Name[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
SMILESCn1nc2c(c1C(=O)N1C[C@@H]3C[C@H](C1)[C@@H]1CCCCN1C3)CCCC2
InChIInChI=1S/C20H30N4O/c1-22-19(16-6-2-3-7-17(16)21-22)20(25)24-12-14-10-15(13-24)18-8-4-5-9-23(18)11-14/h14-15,18H,2-13H2,1H3/t14-,15-,18+/m1/s1
InChIKeyMWUWSQARXFRFGQ-RKVPGOIHSA-N
XLogP2.25
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone?
The IUPAC name of [(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone (CID 154569986) is [(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone.
What is the SMILES notation for [(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone?
The canonical SMILES for [(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone is Cn1nc2c(c1C(=O)N1C[C@@H]3C[C@H](C1)[C@@H]1CCCCN1C3)CCCC2.
What is the InChIKey of [(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone?
The InChIKey is MWUWSQARXFRFGQ-RKVPGOIHSA-N. The full InChI is InChI=1S/C20H30N4O/c1-22-19(16-6-2-3-7-17(16)21-22)20(25)24-12-14-10-15(13-24)18-8-4-5-9-23(18)11-14/h14-15,18H,2-13H2,1H3/t14-,15-,18+/m1/s1.
What are the key properties of [(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone?
[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone has a molecular weight of 342.49 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone is sourced from PubChem (CID 154569986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).