[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-piperazin-2-ylmethanone

C20H29N3O2 — CID 54587110

IUPAC[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-piperazin-2-ylmethanone
SMILESO=C(C1CNCCN1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C20H29N3O2/c24-19(17-14-21-11-12-22-17)23-13-10-20(25,15-6-2-1-3-7-15)16-8-4-5-9-18(16)23/h1-3,6-7,16-18,21-22,25H,4-5,8-14H2/t16-,17?,18+,20-/m1/s1
InChIKeyDDRWLXCQGHGFRU-VUMITEIJSA-N
MW343.47 g/mol
LogP1.23
Rot. Bonds2

About [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-piperazin-2-ylmethanone

[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-piperazin-2-ylmethanone (PubChem CID 54587110) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-piperazin-2-ylmethanone.

Molecular Properties

Compound Name[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-piperazin-2-ylmethanone
PubChem CID54587110
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-piperazin-2-ylmethanone
SMILESO=C(C1CNCCN1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C20H29N3O2/c24-19(17-14-21-11-12-22-17)23-13-10-20(25,15-6-2-1-3-7-15)16-8-4-5-9-18(16)23/h1-3,6-7,16-18,21-22,25H,4-5,8-14H2/t16-,17?,18+,20-/m1/s1
InChIKeyDDRWLXCQGHGFRU-VUMITEIJSA-N
XLogP1.23
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-piperazin-2-ylmethanone?
The IUPAC name of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-piperazin-2-ylmethanone (CID 54587110) is [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-piperazin-2-ylmethanone.
What is the SMILES notation for [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-piperazin-2-ylmethanone?
The canonical SMILES for [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-piperazin-2-ylmethanone is O=C(C1CNCCN1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-piperazin-2-ylmethanone?
The InChIKey is DDRWLXCQGHGFRU-VUMITEIJSA-N. The full InChI is InChI=1S/C20H29N3O2/c24-19(17-14-21-11-12-22-17)23-13-10-20(25,15-6-2-1-3-7-15)16-8-4-5-9-18(16)23/h1-3,6-7,16-18,21-22,25H,4-5,8-14H2/t16-,17?,18+,20-/m1/s1.
What are the key properties of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-piperazin-2-ylmethanone?
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-piperazin-2-ylmethanone has a molecular weight of 343.47 g/mol, XLogP of 1.23, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-piperazin-2-ylmethanone is sourced from PubChem (CID 54587110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).