N-[(5S,6S,8R,10S)-9,9-dimethyl-5-(4-pyrazol-1-ylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide

C25H33N3O2 — CID 110134431

IUPACN-[(5S,6S,8R,10S)-9,9-dimethyl-5-(4-pyrazol-1-ylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide
SMILESCCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(-n5cccn5)cc4)OCCC31C2
InChIInChI=1S/C25H33N3O2/c1-4-6-21(29)27-23-24(2,3)18-15-20-22(30-14-11-25(20,23)16-18)17-7-9-19(10-8-17)28-13-5-12-26-28/h5,7-10,12-13,18,20,22-23H,4,6,11,14-16H2,1-3H3,(H,27,29)/t18-,20-,22-,23+,25?/m1/s1
InChIKeyHKQSEHKKBCAIIM-CYOWMFKSSA-N
MW407.56 g/mol
LogP4.67
Rot. Bonds5

About N-[(5S,6S,8R,10S)-9,9-dimethyl-5-(4-pyrazol-1-ylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide

N-[(5S,6S,8R,10S)-9,9-dimethyl-5-(4-pyrazol-1-ylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide (PubChem CID 110134431) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[(5S,6S,8R,10S)-9,9-dimethyl-5-(4-pyrazol-1-ylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide.

Molecular Properties

Compound NameN-[(5S,6S,8R,10S)-9,9-dimethyl-5-(4-pyrazol-1-ylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide
PubChem CID110134431
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC NameN-[(5S,6S,8R,10S)-9,9-dimethyl-5-(4-pyrazol-1-ylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide
SMILESCCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(-n5cccn5)cc4)OCCC31C2
InChIInChI=1S/C25H33N3O2/c1-4-6-21(29)27-23-24(2,3)18-15-20-22(30-14-11-25(20,23)16-18)17-7-9-19(10-8-17)28-13-5-12-26-28/h5,7-10,12-13,18,20,22-23H,4,6,11,14-16H2,1-3H3,(H,27,29)/t18-,20-,22-,23+,25?/m1/s1
InChIKeyHKQSEHKKBCAIIM-CYOWMFKSSA-N
XLogP4.67
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(5S,6S,8R,10S)-9,9-dimethyl-5-(4-pyrazol-1-ylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S,8R,10S)-9,9-dimethyl-5-(4-pyrazol-1-ylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide?
The IUPAC name of N-[(5S,6S,8R,10S)-9,9-dimethyl-5-(4-pyrazol-1-ylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide (CID 110134431) is N-[(5S,6S,8R,10S)-9,9-dimethyl-5-(4-pyrazol-1-ylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide.
What is the SMILES notation for N-[(5S,6S,8R,10S)-9,9-dimethyl-5-(4-pyrazol-1-ylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide?
The canonical SMILES for N-[(5S,6S,8R,10S)-9,9-dimethyl-5-(4-pyrazol-1-ylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide is CCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(-n5cccn5)cc4)OCCC31C2.
What is the InChIKey of N-[(5S,6S,8R,10S)-9,9-dimethyl-5-(4-pyrazol-1-ylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide?
The InChIKey is HKQSEHKKBCAIIM-CYOWMFKSSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-4-6-21(29)27-23-24(2,3)18-15-20-22(30-14-11-25(20,23)16-18)17-7-9-19(10-8-17)28-13-5-12-26-28/h5,7-10,12-13,18,20,22-23H,4,6,11,14-16H2,1-3H3,(H,27,29)/t18-,20-,22-,23+,25?/m1/s1.
What are the key properties of N-[(5S,6S,8R,10S)-9,9-dimethyl-5-(4-pyrazol-1-ylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide?
N-[(5S,6S,8R,10S)-9,9-dimethyl-5-(4-pyrazol-1-ylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide has a molecular weight of 407.56 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S,8R,10S)-9,9-dimethyl-5-(4-pyrazol-1-ylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide is sourced from PubChem (CID 110134431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).