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

C27H36N2O — CID 134786902

IUPACN-[(3S,4aS,6S,7aS)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-yl]-N-benzyl-1-methylpiperidin-4-amine
SMILESCN1CCC(N(Cc2ccccc2)[C@@H]2C[C@@H]3CO[C@H](c4ccccc4)C[C@@H]3C2)CC1
InChIInChI=1S/C27H36N2O/c1-28-14-12-25(13-15-28)29(19-21-8-4-2-5-9-21)26-16-23-18-27(30-20-24(23)17-26)22-10-6-3-7-11-22/h2-11,23-27H,12-20H2,1H3/t23-,24+,26-,27-/m0/s1
InChIKeyJFQJTDURIRETIZ-FLABLRJTSA-N
MW404.60 g/mol
LogP5.14
Rot. Bonds5

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

N-[(3S,4aS,6S,7aS)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-yl]-N-benzyl-1-methylpiperidin-4-amine (PubChem CID 134786902) has the molecular formula C27H36N2O and a molecular weight of 404.60 g/mol. Its IUPAC name is N-[(3S,4aS,6S,7aS)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-yl]-N-benzyl-1-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[(3S,4aS,6S,7aS)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-yl]-N-benzyl-1-methylpiperidin-4-amine
PubChem CID134786902
Molecular FormulaC27H36N2O
Molecular Weight404.60 g/mol
Exact Mass404.28
IUPAC NameN-[(3S,4aS,6S,7aS)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-yl]-N-benzyl-1-methylpiperidin-4-amine
SMILESCN1CCC(N(Cc2ccccc2)[C@@H]2C[C@@H]3CO[C@H](c4ccccc4)C[C@@H]3C2)CC1
InChIInChI=1S/C27H36N2O/c1-28-14-12-25(13-15-28)29(19-21-8-4-2-5-9-21)26-16-23-18-27(30-20-24(23)17-26)22-10-6-3-7-11-22/h2-11,23-27H,12-20H2,1H3/t23-,24+,26-,27-/m0/s1
InChIKeyJFQJTDURIRETIZ-FLABLRJTSA-N
XLogP5.14
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4aS,6S,7aS)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-yl]-N-benzyl-1-methylpiperidin-4-amine?
The IUPAC name of N-[(3S,4aS,6S,7aS)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-yl]-N-benzyl-1-methylpiperidin-4-amine (CID 134786902) is N-[(3S,4aS,6S,7aS)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-yl]-N-benzyl-1-methylpiperidin-4-amine.
What is the SMILES notation for N-[(3S,4aS,6S,7aS)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-yl]-N-benzyl-1-methylpiperidin-4-amine?
The canonical SMILES for N-[(3S,4aS,6S,7aS)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-yl]-N-benzyl-1-methylpiperidin-4-amine is CN1CCC(N(Cc2ccccc2)[C@@H]2C[C@@H]3CO[C@H](c4ccccc4)C[C@@H]3C2)CC1.
What is the InChIKey of N-[(3S,4aS,6S,7aS)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-yl]-N-benzyl-1-methylpiperidin-4-amine?
The InChIKey is JFQJTDURIRETIZ-FLABLRJTSA-N. The full InChI is InChI=1S/C27H36N2O/c1-28-14-12-25(13-15-28)29(19-21-8-4-2-5-9-21)26-16-23-18-27(30-20-24(23)17-26)22-10-6-3-7-11-22/h2-11,23-27H,12-20H2,1H3/t23-,24+,26-,27-/m0/s1.
What are the key properties of N-[(3S,4aS,6S,7aS)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-yl]-N-benzyl-1-methylpiperidin-4-amine?
N-[(3S,4aS,6S,7aS)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-yl]-N-benzyl-1-methylpiperidin-4-amine has a molecular weight of 404.60 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4aS,6S,7aS)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-yl]-N-benzyl-1-methylpiperidin-4-amine is sourced from PubChem (CID 134786902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).