(1S,5R,7R)-4-[(2S)-2-hydroxy-2-(2-methylidenecyclopentyl)acetyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one

C24H30N2O3 — CID 101362283

IUPAC(1S,5R,7R)-4-[(2S)-2-hydroxy-2-(2-methylidenecyclopentyl)acetyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one
SMILESC=C1CCCC1[C@H](O)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(C(=O)N1c1ccccc1)C3(C)C
InChIInChI=1S/C24H30N2O3/c1-15-8-7-11-18(15)20(27)21(28)26-19-14-16-12-13-24(19,23(16,2)3)22(29)25(26)17-9-5-4-6-10-17/h4-6,9-10,16,18-20,27H,1,7-8,11-14H2,2-3H3/t16-,18?,19-,20+,24+/m1/s1
InChIKeyZNVKGRMXUORMIQ-PNZHIRFKSA-N
MW394.52 g/mol
LogP3.69
Rot. Bonds3

About (1S,5R,7R)-4-[(2S)-2-hydroxy-2-(2-methylidenecyclopentyl)acetyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one

(1S,5R,7R)-4-[(2S)-2-hydroxy-2-(2-methylidenecyclopentyl)acetyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one (PubChem CID 101362283) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is (1S,5R,7R)-4-[(2S)-2-hydroxy-2-(2-methylidenecyclopentyl)acetyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one.

Molecular Properties

Compound Name(1S,5R,7R)-4-[(2S)-2-hydroxy-2-(2-methylidenecyclopentyl)acetyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one
PubChem CID101362283
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name(1S,5R,7R)-4-[(2S)-2-hydroxy-2-(2-methylidenecyclopentyl)acetyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one
SMILESC=C1CCCC1[C@H](O)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(C(=O)N1c1ccccc1)C3(C)C
InChIInChI=1S/C24H30N2O3/c1-15-8-7-11-18(15)20(27)21(28)26-19-14-16-12-13-24(19,23(16,2)3)22(29)25(26)17-9-5-4-6-10-17/h4-6,9-10,16,18-20,27H,1,7-8,11-14H2,2-3H3/t16-,18?,19-,20+,24+/m1/s1
InChIKeyZNVKGRMXUORMIQ-PNZHIRFKSA-N
XLogP3.69
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,5R,7R)-4-[(2S)-2-hydroxy-2-(2-methylidenecyclopentyl)acetyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-4-[(2S)-2-hydroxy-2-(2-methylidenecyclopentyl)acetyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?
The IUPAC name of (1S,5R,7R)-4-[(2S)-2-hydroxy-2-(2-methylidenecyclopentyl)acetyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one (CID 101362283) is (1S,5R,7R)-4-[(2S)-2-hydroxy-2-(2-methylidenecyclopentyl)acetyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one.
What is the SMILES notation for (1S,5R,7R)-4-[(2S)-2-hydroxy-2-(2-methylidenecyclopentyl)acetyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?
The canonical SMILES for (1S,5R,7R)-4-[(2S)-2-hydroxy-2-(2-methylidenecyclopentyl)acetyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one is C=C1CCCC1[C@H](O)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(C(=O)N1c1ccccc1)C3(C)C.
What is the InChIKey of (1S,5R,7R)-4-[(2S)-2-hydroxy-2-(2-methylidenecyclopentyl)acetyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?
The InChIKey is ZNVKGRMXUORMIQ-PNZHIRFKSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-15-8-7-11-18(15)20(27)21(28)26-19-14-16-12-13-24(19,23(16,2)3)22(29)25(26)17-9-5-4-6-10-17/h4-6,9-10,16,18-20,27H,1,7-8,11-14H2,2-3H3/t16-,18?,19-,20+,24+/m1/s1.
What are the key properties of (1S,5R,7R)-4-[(2S)-2-hydroxy-2-(2-methylidenecyclopentyl)acetyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?
(1S,5R,7R)-4-[(2S)-2-hydroxy-2-(2-methylidenecyclopentyl)acetyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one has a molecular weight of 394.52 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-4-[(2S)-2-hydroxy-2-(2-methylidenecyclopentyl)acetyl]-10,10-dimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one is sourced from PubChem (CID 101362283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).