(4aR)-6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C27H33N3O3 — CID 139517861

IUPAC(4aR)-6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCc1ccc([C@@H](c2ccccc2)C2CCN(C(=O)N3CCC4OCC(=O)N[C@@H]4C3)CC2)cc1
InChIInChI=1S/C27H33N3O3/c1-19-7-9-21(10-8-19)26(20-5-3-2-4-6-20)22-11-14-29(15-12-22)27(32)30-16-13-24-23(17-30)28-25(31)18-33-24/h2-10,22-24,26H,11-18H2,1H3,(H,28,31)/t23-,24?,26-/m1/s1
InChIKeyRHVCSUCYWRLPJI-SKWHODKYSA-N
MW447.58 g/mol
LogP3.55
Rot. Bonds3

About (4aR)-6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR)-6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 139517861) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is (4aR)-6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR)-6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID139517861
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name(4aR)-6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCc1ccc([C@@H](c2ccccc2)C2CCN(C(=O)N3CCC4OCC(=O)N[C@@H]4C3)CC2)cc1
InChIInChI=1S/C27H33N3O3/c1-19-7-9-21(10-8-19)26(20-5-3-2-4-6-20)22-11-14-29(15-12-22)27(32)30-16-13-24-23(17-30)28-25(31)18-33-24/h2-10,22-24,26H,11-18H2,1H3,(H,28,31)/t23-,24?,26-/m1/s1
InChIKeyRHVCSUCYWRLPJI-SKWHODKYSA-N
XLogP3.55
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR)-6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one with MolForge

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Related Compounds

(4aR)-6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517867
(4aR,8aS)-6-[4-[(3-methylsulfonylphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 148532143
(4aR)-6-[3-[4-(4-methylphenyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517871
N-[2-[3-[(R)-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]-phenylmethyl]phenoxy]ethyl]-3-(2-aminoethoxy)propanamide
CID 164820093
(4aR,8aS)-6-[4-(hydroxymethyl)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146381017
N-[2-[3-[(S)-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]-phenylmethyl]phenoxy]ethyl]-3-[2-[(7-methyl-2,1,3-benzoxadiazol-4-yl)amino]ethoxy]propanamide
CID 167164755
(4aR)-6-[3-[4-(2-chlorophenyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517966
(4aR,8aS)-6-[3-[4-(2,2-dimethylpropyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517819
(4aR,8aS)-6-[3-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155757172
6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 150432761
(4aR,8aS)-6-[3-[2-[2-(difluoromethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146386999
(4aR)-6-[4-[(4-chlorophenyl)-difluoromethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517758

Frequently Asked Questions

What is the IUPAC name of (4aR)-6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aR)-6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 139517861) is (4aR)-6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR)-6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR)-6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is Cc1ccc([C@@H](c2ccccc2)C2CCN(C(=O)N3CCC4OCC(=O)N[C@@H]4C3)CC2)cc1.
What is the InChIKey of (4aR)-6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is RHVCSUCYWRLPJI-SKWHODKYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-19-7-9-21(10-8-19)26(20-5-3-2-4-6-20)22-11-14-29(15-12-22)27(32)30-16-13-24-23(17-30)28-25(31)18-33-24/h2-10,22-24,26H,11-18H2,1H3,(H,28,31)/t23-,24?,26-/m1/s1.
What are the key properties of (4aR)-6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR)-6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 447.58 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 139517861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).