(4aR,8aS)-1-[1-[4-(2-propoxyethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one

C24H43N3O2 — CID 143890216

IUPAC(4aR,8aS)-1-[1-[4-(2-propoxyethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one
SMILESCCCOCCC1CCC(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)CC1
InChIInChI=1S/C24H43N3O2/c1-2-16-29-17-13-19-7-9-21(10-8-19)26-14-11-22(12-15-26)27-23-6-4-3-5-20(23)18-25-24(27)28/h19-23H,2-18H2,1H3,(H,25,28)/t19?,20-,21?,23+/m1/s1
InChIKeyYPHXXYAMXZPMSM-CMMJUNJQSA-N
MW405.63 g/mol
LogP4.41
Rot. Bonds7

About (4aR,8aS)-1-[1-[4-(2-propoxyethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one

(4aR,8aS)-1-[1-[4-(2-propoxyethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one (PubChem CID 143890216) has the molecular formula C24H43N3O2 and a molecular weight of 405.63 g/mol. Its IUPAC name is (4aR,8aS)-1-[1-[4-(2-propoxyethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-1-[1-[4-(2-propoxyethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one
PubChem CID143890216
Molecular FormulaC24H43N3O2
Molecular Weight405.63 g/mol
Exact Mass405.34
IUPAC Name(4aR,8aS)-1-[1-[4-(2-propoxyethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one
SMILESCCCOCCC1CCC(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)CC1
InChIInChI=1S/C24H43N3O2/c1-2-16-29-17-13-19-7-9-21(10-8-19)26-14-11-22(12-15-26)27-23-6-4-3-5-20(23)18-25-24(27)28/h19-23H,2-18H2,1H3,(H,25,28)/t19?,20-,21?,23+/m1/s1
InChIKeyYPHXXYAMXZPMSM-CMMJUNJQSA-N
XLogP4.41
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.63
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,8aS)-1-[1-[4-(2-propoxyethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one with MolForge

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Related Compounds

4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylic acid
CID 91299925
(4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 3-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]pyrrolidine-1-carboxylate;ethyl 3-oxopyrrolidine-1-carboxylate
CID 159336431
1-piperidin-4-yl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[d]pyrimidin-2-one
CID 105480953
(4aR,8aS)-1-[1-[4-(ethoxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline
CID 66916841
1-(4-propylcyclohexyl)-4-pyrrolidin-2-ylpiperidine
CID 63259630
1-(4-propylcyclohexyl)-1,3-diazinan-2-one
CID 115371043
1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline-2-carbaldehyde
CID 174632348
tert-butyl 4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidine-1-carboxylate
CID 160901783
ethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 24883331
tert-butyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 123477221
1-(4-butylcyclohexyl)pyrrolidine
CID 178017232
(4aS,8aS)-4-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-3-one
CID 157093066

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-[1-[4-(2-propoxyethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one?
The IUPAC name of (4aR,8aS)-1-[1-[4-(2-propoxyethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one (CID 143890216) is (4aR,8aS)-1-[1-[4-(2-propoxyethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one.
What is the SMILES notation for (4aR,8aS)-1-[1-[4-(2-propoxyethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one?
The canonical SMILES for (4aR,8aS)-1-[1-[4-(2-propoxyethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one is CCCOCCC1CCC(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)CC1.
What is the InChIKey of (4aR,8aS)-1-[1-[4-(2-propoxyethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one?
The InChIKey is YPHXXYAMXZPMSM-CMMJUNJQSA-N. The full InChI is InChI=1S/C24H43N3O2/c1-2-16-29-17-13-19-7-9-21(10-8-19)26-14-11-22(12-15-26)27-23-6-4-3-5-20(23)18-25-24(27)28/h19-23H,2-18H2,1H3,(H,25,28)/t19?,20-,21?,23+/m1/s1.
What are the key properties of (4aR,8aS)-1-[1-[4-(2-propoxyethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one?
(4aR,8aS)-1-[1-[4-(2-propoxyethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one has a molecular weight of 405.63 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-[1-[4-(2-propoxyethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one is sourced from PubChem (CID 143890216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).