4-[(1S,2S,4R)-2-benzyl-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperazin-2-one

C24H30N4O3 — CID 135113169

IUPAC4-[(1S,2S,4R)-2-benzyl-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperazin-2-one
SMILESCc1noc(C)c1CN1[C@@H]2CC[C@H]1[C@@](Cc1ccccc1)(C(=O)N1CCNC(=O)C1)C2
InChIInChI=1S/C24H30N4O3/c1-16-20(17(2)31-26-16)14-28-19-8-9-21(28)24(13-19,12-18-6-4-3-5-7-18)23(30)27-11-10-25-22(29)15-27/h3-7,19,21H,8-15H2,1-2H3,(H,25,29)/t19-,21+,24+/m1/s1
InChIKeyUSTZBRUMYHHPTC-IZIIKQMZSA-N
MW422.53 g/mol
LogP2.22
Rot. Bonds5

About 4-[(1S,2S,4R)-2-benzyl-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperazin-2-one

4-[(1S,2S,4R)-2-benzyl-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperazin-2-one (PubChem CID 135113169) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-[(1S,2S,4R)-2-benzyl-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(1S,2S,4R)-2-benzyl-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperazin-2-one
PubChem CID135113169
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name4-[(1S,2S,4R)-2-benzyl-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperazin-2-one
SMILESCc1noc(C)c1CN1[C@@H]2CC[C@H]1[C@@](Cc1ccccc1)(C(=O)N1CCNC(=O)C1)C2
InChIInChI=1S/C24H30N4O3/c1-16-20(17(2)31-26-16)14-28-19-8-9-21(28)24(13-19,12-18-6-4-3-5-7-18)23(30)27-11-10-25-22(29)15-27/h3-7,19,21H,8-15H2,1-2H3,(H,25,29)/t19-,21+,24+/m1/s1
InChIKeyUSTZBRUMYHHPTC-IZIIKQMZSA-N
XLogP2.22
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(1S,2S,4R)-2-benzyl-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,4R)-2-benzyl-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperazin-2-one?
The IUPAC name of 4-[(1S,2S,4R)-2-benzyl-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperazin-2-one (CID 135113169) is 4-[(1S,2S,4R)-2-benzyl-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[(1S,2S,4R)-2-benzyl-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[(1S,2S,4R)-2-benzyl-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperazin-2-one is Cc1noc(C)c1CN1[C@@H]2CC[C@H]1[C@@](Cc1ccccc1)(C(=O)N1CCNC(=O)C1)C2.
What is the InChIKey of 4-[(1S,2S,4R)-2-benzyl-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperazin-2-one?
The InChIKey is USTZBRUMYHHPTC-IZIIKQMZSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-16-20(17(2)31-26-16)14-28-19-8-9-21(28)24(13-19,12-18-6-4-3-5-7-18)23(30)27-11-10-25-22(29)15-27/h3-7,19,21H,8-15H2,1-2H3,(H,25,29)/t19-,21+,24+/m1/s1.
What are the key properties of 4-[(1S,2S,4R)-2-benzyl-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperazin-2-one?
4-[(1S,2S,4R)-2-benzyl-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperazin-2-one has a molecular weight of 422.53 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,4R)-2-benzyl-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperazin-2-one is sourced from PubChem (CID 135113169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).