1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]ethanone

C19H35N3O2 — CID 97080390

IUPAC1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]ethanone
SMILESO=C(CNCC1CCN(CCO)CC1)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C19H35N3O2/c23-13-12-21-10-7-16(8-11-21)14-20-15-19(24)22-9-3-5-17-4-1-2-6-18(17)22/h16-18,20,23H,1-15H2/t17-,18+/m0/s1
InChIKeyXQTMIRISSBTASP-ZWKOTPCHSA-N
MW337.51 g/mol
LogP1.46
Rot. Bonds6

About 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]ethanone

1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]ethanone (PubChem CID 97080390) has the molecular formula C19H35N3O2 and a molecular weight of 337.51 g/mol. Its IUPAC name is 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]ethanone.

Molecular Properties

Compound Name1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]ethanone
PubChem CID97080390
Molecular FormulaC19H35N3O2
Molecular Weight337.51 g/mol
Exact Mass337.27
IUPAC Name1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]ethanone
SMILESO=C(CNCC1CCN(CCO)CC1)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C19H35N3O2/c23-13-12-21-10-7-16(8-11-21)14-20-15-19(24)22-9-3-5-17-4-1-2-6-18(17)22/h16-18,20,23H,1-15H2/t17-,18+/m0/s1
InChIKeyXQTMIRISSBTASP-ZWKOTPCHSA-N
XLogP1.46
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]ethanone 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 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]ethanone?
The IUPAC name of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]ethanone (CID 97080390) is 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]ethanone.
What is the SMILES notation for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]ethanone?
The canonical SMILES for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]ethanone is O=C(CNCC1CCN(CCO)CC1)N1CCC[C@@H]2CCCC[C@H]21.
What is the InChIKey of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]ethanone?
The InChIKey is XQTMIRISSBTASP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H35N3O2/c23-13-12-21-10-7-16(8-11-21)14-20-15-19(24)22-9-3-5-17-4-1-2-6-18(17)22/h16-18,20,23H,1-15H2/t17-,18+/m0/s1.
What are the key properties of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]ethanone?
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]ethanone has a molecular weight of 337.51 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]ethanone is sourced from PubChem (CID 97080390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).