[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone

C19H30N4O — CID 110141066

IUPAC[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2C[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3)n(C)n1
InChIInChI=1S/C19H30N4O/c1-12(2)8-13-9-15(22(4)21-13)18(24)23-11-14-10-19(3)16(20-14)6-5-7-17(19)23/h9,12,14,16-17,20H,5-8,10-11H2,1-4H3/t14-,16-,17+,19-/m0/s1
InChIKeyVUTIVBJKHKGFJD-RMRDIRSESA-N
MW330.48 g/mol
LogP2.36
Rot. Bonds3

About [(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone

[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone (PubChem CID 110141066) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is [(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
PubChem CID110141066
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Name[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2C[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3)n(C)n1
InChIInChI=1S/C19H30N4O/c1-12(2)8-13-9-15(22(4)21-13)18(24)23-11-14-10-19(3)16(20-14)6-5-7-17(19)23/h9,12,14,16-17,20H,5-8,10-11H2,1-4H3/t14-,16-,17+,19-/m0/s1
InChIKeyVUTIVBJKHKGFJD-RMRDIRSESA-N
XLogP2.36
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone?
The IUPAC name of [(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone (CID 110141066) is [(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone.
What is the SMILES notation for [(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone?
The canonical SMILES for [(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone is CC(C)Cc1cc(C(=O)N2C[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3)n(C)n1.
What is the InChIKey of [(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone?
The InChIKey is VUTIVBJKHKGFJD-RMRDIRSESA-N. The full InChI is InChI=1S/C19H30N4O/c1-12(2)8-13-9-15(22(4)21-13)18(24)23-11-14-10-19(3)16(20-14)6-5-7-17(19)23/h9,12,14,16-17,20H,5-8,10-11H2,1-4H3/t14-,16-,17+,19-/m0/s1.
What are the key properties of [(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone?
[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone has a molecular weight of 330.48 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 110141066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).