(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

C36H58N4O7 — CID 159982816

IUPAC(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
SMILESO=C(O)C1CC(N2CCC(N3C(=O)CO[C@H]4CCCC[C@@H]43)CC2)C1.O=C1CO[C@H]2CCCC[C@@H]2N1C1CCN(C2CC(CO)C2)CC1
InChIInChI=1S/C18H28N2O4.C18H30N2O3/c21-17-11-24-16-4-2-1-3-15(16)20(17)13-5-7-19(8-6-13)14-9-12(10-14)18(22)23;21-11-13-9-15(10-13)19-7-5-14(6-8-19)20-16-3-1-2-4-17(16)23-12-18(20)22/h12-16H,1-11H2,(H,22,23);13-17,21H,1-12H2/t12?,14?,15-,16-;13?,15?,16-,17-/m00/s1
InChIKeyOFZHYONQEFYHBP-RALGJWGHSA-N
MW658.88 g/mol
LogP2.88
Rot. Bonds6

About (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

(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 (PubChem CID 159982816) has the molecular formula C36H58N4O7 and a molecular weight of 658.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159982816
Molecular FormulaC36H58N4O7
Molecular Weight658.88 g/mol
Exact Mass658.43
IUPAC Name(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
SMILESO=C(O)C1CC(N2CCC(N3C(=O)CO[C@H]4CCCC[C@@H]43)CC2)C1.O=C1CO[C@H]2CCCC[C@@H]2N1C1CCN(C2CC(CO)C2)CC1
InChIInChI=1S/C18H28N2O4.C18H30N2O3/c21-17-11-24-16-4-2-1-3-15(16)20(17)13-5-7-19(8-6-13)14-9-12(10-14)18(22)23;21-11-13-9-15(10-13)19-7-5-14(6-8-19)20-16-3-1-2-4-17(16)23-12-18(20)22/h12-16H,1-11H2,(H,22,23);13-17,21H,1-12H2/t12?,14?,15-,16-;13?,15?,16-,17-/m00/s1
InChIKeyOFZHYONQEFYHBP-RALGJWGHSA-N
XLogP2.88
TPSA123.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.88
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
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
N-cyclohexyl-2-hydroxy-N-[1-[3-(hydroxymethyl)cyclobutyl]piperidin-4-yl]acetamide
CID 70952492
1-[2-oxo-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidine-4-carboxylic acid
CID 142638191
3-(4-methylpiperidin-1-yl)cyclohexane-1-carboxylic acid
CID 79695493
(3R)-3-piperazin-1-ylcyclohexane-1-carboxylic acid
CID 70920669
3-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 70920708
1-[3-[1-[2-(cyclohexylamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidine-4-carboxylic acid
CID 70062395
(2R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-2-carboxylic acid
CID 98202645
(3aS,7aS)-3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 24882938
3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 74344138

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)C1CC(N2CCC(N3C(=O)CO[C@H]4CCCC[C@@H]43)CC2)C1.O=C1CO[C@H]2CCCC[C@@H]2N1C1CCN(C2CC(CO)C2)CC1.
What is the InChIKey of (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?
The InChIKey is OFZHYONQEFYHBP-RALGJWGHSA-N. The full InChI is InChI=1S/C18H28N2O4.C18H30N2O3/c21-17-11-24-16-4-2-1-3-15(16)20(17)13-5-7-19(8-6-13)14-9-12(10-14)18(22)23;21-11-13-9-15(10-13)19-7-5-14(6-8-19)20-16-3-1-2-4-17(16)23-12-18(20)22/h12-16H,1-11H2,(H,22,23);13-17,21H,1-12H2/t12?,14?,15-,16-;13?,15?,16-,17-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 658.88 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159982816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).