(3S,4aS,6S,7aS)-N-benzyl-N-(oxetan-3-yl)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-amine

C24H29NO2 — CID 134786772

IUPAC(3S,4aS,6S,7aS)-N-benzyl-N-(oxetan-3-yl)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-amine
SMILESc1ccc(CN(C2COC2)[C@@H]2C[C@@H]3CO[C@H](c4ccccc4)C[C@@H]3C2)cc1
InChIInChI=1S/C24H29NO2/c1-3-7-18(8-4-1)14-25(23-16-26-17-23)22-11-20-13-24(27-15-21(20)12-22)19-9-5-2-6-10-19/h1-10,20-24H,11-17H2/t20-,21+,22-,24-/m0/s1
InChIKeyQBLKUOSGCSZLKD-KHUIQGCPSA-N
MW363.50 g/mol
LogP4.44
Rot. Bonds5

About (3S,4aS,6S,7aS)-N-benzyl-N-(oxetan-3-yl)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-amine

(3S,4aS,6S,7aS)-N-benzyl-N-(oxetan-3-yl)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-amine (PubChem CID 134786772) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is (3S,4aS,6S,7aS)-N-benzyl-N-(oxetan-3-yl)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-amine.

Molecular Properties

Compound Name(3S,4aS,6S,7aS)-N-benzyl-N-(oxetan-3-yl)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-amine
PubChem CID134786772
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name(3S,4aS,6S,7aS)-N-benzyl-N-(oxetan-3-yl)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-amine
SMILESc1ccc(CN(C2COC2)[C@@H]2C[C@@H]3CO[C@H](c4ccccc4)C[C@@H]3C2)cc1
InChIInChI=1S/C24H29NO2/c1-3-7-18(8-4-1)14-25(23-16-26-17-23)22-11-20-13-24(27-15-21(20)12-22)19-9-5-2-6-10-19/h1-10,20-24H,11-17H2/t20-,21+,22-,24-/m0/s1
InChIKeyQBLKUOSGCSZLKD-KHUIQGCPSA-N
XLogP4.44
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,4aS,6S,7aS)-N-benzyl-N-(oxetan-3-yl)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-amine 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 (3S,4aS,6S,7aS)-N-benzyl-N-(oxetan-3-yl)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-amine?
The IUPAC name of (3S,4aS,6S,7aS)-N-benzyl-N-(oxetan-3-yl)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-amine (CID 134786772) is (3S,4aS,6S,7aS)-N-benzyl-N-(oxetan-3-yl)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-amine.
What is the SMILES notation for (3S,4aS,6S,7aS)-N-benzyl-N-(oxetan-3-yl)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-amine?
The canonical SMILES for (3S,4aS,6S,7aS)-N-benzyl-N-(oxetan-3-yl)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-amine is c1ccc(CN(C2COC2)[C@@H]2C[C@@H]3CO[C@H](c4ccccc4)C[C@@H]3C2)cc1.
What is the InChIKey of (3S,4aS,6S,7aS)-N-benzyl-N-(oxetan-3-yl)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-amine?
The InChIKey is QBLKUOSGCSZLKD-KHUIQGCPSA-N. The full InChI is InChI=1S/C24H29NO2/c1-3-7-18(8-4-1)14-25(23-16-26-17-23)22-11-20-13-24(27-15-21(20)12-22)19-9-5-2-6-10-19/h1-10,20-24H,11-17H2/t20-,21+,22-,24-/m0/s1.
What are the key properties of (3S,4aS,6S,7aS)-N-benzyl-N-(oxetan-3-yl)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-amine?
(3S,4aS,6S,7aS)-N-benzyl-N-(oxetan-3-yl)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-amine has a molecular weight of 363.50 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,6S,7aS)-N-benzyl-N-(oxetan-3-yl)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-amine is sourced from PubChem (CID 134786772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).