(1S,4R,8R)-9-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C25H26N4O2 — CID 155510061

IUPAC(1S,4R,8R)-9-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1cccc(-n2cc(CN3CC[C@@]45OC[C@@H](c6ccccc6)N4C(=O)C[C@@H]35)cn2)c1
InChIInChI=1S/C25H26N4O2/c1-18-6-5-9-21(12-18)28-16-19(14-26-28)15-27-11-10-25-23(27)13-24(30)29(25)22(17-31-25)20-7-3-2-4-8-20/h2-9,12,14,16,22-23H,10-11,13,15,17H2,1H3/t22-,23+,25-/m0/s1
InChIKeyFTIPHRDFCUCKCX-ARNLJNQMSA-N
MW414.51 g/mol
LogP3.46
Rot. Bonds4

About (1S,4R,8R)-9-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-9-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 155510061) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (1S,4R,8R)-9-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-9-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID155510061
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name(1S,4R,8R)-9-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1cccc(-n2cc(CN3CC[C@@]45OC[C@@H](c6ccccc6)N4C(=O)C[C@@H]35)cn2)c1
InChIInChI=1S/C25H26N4O2/c1-18-6-5-9-21(12-18)28-16-19(14-26-28)15-27-11-10-25-23(27)13-24(30)29(25)22(17-31-25)20-7-3-2-4-8-20/h2-9,12,14,16,22-23H,10-11,13,15,17H2,1H3/t22-,23+,25-/m0/s1
InChIKeyFTIPHRDFCUCKCX-ARNLJNQMSA-N
XLogP3.46
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,4R,8R)-9-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-9-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-9-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 155510061) is (1S,4R,8R)-9-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-9-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-9-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is Cc1cccc(-n2cc(CN3CC[C@@]45OC[C@@H](c6ccccc6)N4C(=O)C[C@@H]35)cn2)c1.
What is the InChIKey of (1S,4R,8R)-9-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is FTIPHRDFCUCKCX-ARNLJNQMSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-18-6-5-9-21(12-18)28-16-19(14-26-28)15-27-11-10-25-23(27)13-24(30)29(25)22(17-31-25)20-7-3-2-4-8-20/h2-9,12,14,16,22-23H,10-11,13,15,17H2,1H3/t22-,23+,25-/m0/s1.
What are the key properties of (1S,4R,8R)-9-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 414.51 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-9-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 155510061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).