(1R,5R,6R)-N,7,7-trimethyl-N-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine

C20H27N3O — CID 124857135

IUPAC(1R,5R,6R)-N,7,7-trimethyl-N-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCc1cccc(-c2[nH]ncc2CN(C)[C@@H]2[C@H]3CCO[C@H]3C2(C)C)c1
InChIInChI=1S/C20H27N3O/c1-13-6-5-7-14(10-13)17-15(11-21-22-17)12-23(4)18-16-8-9-24-19(16)20(18,2)3/h5-7,10-11,16,18-19H,8-9,12H2,1-4H3,(H,21,22)/t16-,18-,19-/m1/s1
InChIKeyAIXVKPVRVHMNFH-BHIYHBOVSA-N
MW325.46 g/mol
LogP3.63
Rot. Bonds4

About (1R,5R,6R)-N,7,7-trimethyl-N-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine

(1R,5R,6R)-N,7,7-trimethyl-N-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 124857135) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is (1R,5R,6R)-N,7,7-trimethyl-N-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name(1R,5R,6R)-N,7,7-trimethyl-N-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID124857135
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name(1R,5R,6R)-N,7,7-trimethyl-N-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCc1cccc(-c2[nH]ncc2CN(C)[C@@H]2[C@H]3CCO[C@H]3C2(C)C)c1
InChIInChI=1S/C20H27N3O/c1-13-6-5-7-14(10-13)17-15(11-21-22-17)12-23(4)18-16-8-9-24-19(16)20(18,2)3/h5-7,10-11,16,18-19H,8-9,12H2,1-4H3,(H,21,22)/t16-,18-,19-/m1/s1
InChIKeyAIXVKPVRVHMNFH-BHIYHBOVSA-N
XLogP3.63
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,5R,6R)-N,7,7-trimethyl-N-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-N,7,7-trimethyl-N-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of (1R,5R,6R)-N,7,7-trimethyl-N-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine (CID 124857135) is (1R,5R,6R)-N,7,7-trimethyl-N-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for (1R,5R,6R)-N,7,7-trimethyl-N-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for (1R,5R,6R)-N,7,7-trimethyl-N-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine is Cc1cccc(-c2[nH]ncc2CN(C)[C@@H]2[C@H]3CCO[C@H]3C2(C)C)c1.
What is the InChIKey of (1R,5R,6R)-N,7,7-trimethyl-N-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is AIXVKPVRVHMNFH-BHIYHBOVSA-N. The full InChI is InChI=1S/C20H27N3O/c1-13-6-5-7-14(10-13)17-15(11-21-22-17)12-23(4)18-16-8-9-24-19(16)20(18,2)3/h5-7,10-11,16,18-19H,8-9,12H2,1-4H3,(H,21,22)/t16-,18-,19-/m1/s1.
What are the key properties of (1R,5R,6R)-N,7,7-trimethyl-N-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
(1R,5R,6R)-N,7,7-trimethyl-N-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 325.46 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R)-N,7,7-trimethyl-N-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 124857135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).