(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

C46H80N4O6 — CID 157093066

IUPAC(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
SMILESCC(C)OCC1CCC(N2CCC(N3C(=O)CO[C@H]4CCCC[C@@H]43)CC2)CC1.CC(C)OCC1CCC(N2CCC(N3C(=O)CO[C@H]4CCCC[C@@H]43)CC2)CC1
InChIInChI=1S/2C23H40N2O3/c2*1-17(2)27-15-18-7-9-19(10-8-18)24-13-11-20(12-14-24)25-21-5-3-4-6-22(21)28-16-23(25)26/h2*17-22H,3-16H2,1-2H3/t2*18?,19?,21-,22-/m00/s1
InChIKeyAEWVSLPFWGHISF-RQMJOYGKSA-N
MW785.17 g/mol
LogP7.21
Rot. Bonds10

About (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

(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 (PubChem CID 157093066) has the molecular formula C46H80N4O6 and a molecular weight of 785.17 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157093066
Molecular FormulaC46H80N4O6
Molecular Weight785.17 g/mol
Exact Mass784.61
IUPAC Name(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
SMILESCC(C)OCC1CCC(N2CCC(N3C(=O)CO[C@H]4CCCC[C@@H]43)CC2)CC1.CC(C)OCC1CCC(N2CCC(N3C(=O)CO[C@H]4CCCC[C@@H]43)CC2)CC1
InChIInChI=1S/2C23H40N2O3/c2*1-17(2)27-15-18-7-9-19(10-8-18)24-13-11-20(12-14-24)25-21-5-3-4-6-22(21)28-16-23(25)26/h2*17-22H,3-16H2,1-2H3/t2*18?,19?,21-,22-/m00/s1
InChIKeyAEWVSLPFWGHISF-RQMJOYGKSA-N
XLogP7.21
TPSA84.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.17
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(4aS,8aS)-4-[1-[3-(cyclopropylmethoxymethylidene)cyclobutyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-3-one
CID 70952506
(4aS,8aS)-4-[1-[3-(hydroxymethyl)cyclobutyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-3-one;3-[4-[(4aS,8aS)-3-oxo-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-4-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid
CID 159982816
(4aS,8aS)-6,6-difluoro-4-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]oxazine
CID 152533217
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
1,4-bis(propan-2-yloxymethyl)cyclohexane
CID 18739268
(4aR)-1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7-hexahydro-2H-quinazoline
CID 66916819
4-[(4aS,8aS)-3-oxo-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-4-yl]-2-tert-butylpiperidine-1-carboxylic acid
CID 68640517
3-(propan-2-yloxymethyl)cycloheptan-1-one
CID 79568765
(2R)-1-[(2S)-2-cyclopentylpyrrolidin-1-yl]-2-(cyclopropylmethoxy)propan-1-one
CID 99579305
1-[4-(propan-2-yloxymethyl)piperidin-1-yl]ethanone
CID 147601847
(4aR,8aS)-1-[1-[4-(2-propoxyethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one
CID 143890216
1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyethanone
CID 178115862

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)OCC1CCC(N2CCC(N3C(=O)CO[C@H]4CCCC[C@@H]43)CC2)CC1.CC(C)OCC1CCC(N2CCC(N3C(=O)CO[C@H]4CCCC[C@@H]43)CC2)CC1.
What is the InChIKey of (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?
The InChIKey is AEWVSLPFWGHISF-RQMJOYGKSA-N. The full InChI is InChI=1S/2C23H40N2O3/c2*1-17(2)27-15-18-7-9-19(10-8-18)24-13-11-20(12-14-24)25-21-5-3-4-6-22(21)28-16-23(25)26/h2*17-22H,3-16H2,1-2H3/t2*18?,19?,21-,22-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 785.17 g/mol, XLogP of 7.21, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157093066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).