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

C33H45N5O6 — CID 164820093

IUPACN-[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
SMILESNCCOCCC(=O)NCCOc1cccc([C@@H](c2ccccc2)C2CCN(C(=O)N3CC[C@@H]4OCC(=O)N[C@@H]4C3)CC2)c1
InChIInChI=1S/C33H45N5O6/c34-13-19-42-18-12-30(39)35-14-20-43-27-8-4-7-26(21-27)32(24-5-2-1-3-6-24)25-9-15-37(16-10-25)33(41)38-17-11-29-28(22-38)36-31(40)23-44-29/h1-8,21,25,28-29,32H,9-20,22-23,34H2,(H,35,39)(H,36,40)/t28-,29+,32+/m1/s1
InChIKeyDHUYUZJZJVDMFM-PRMIEGHPSA-N
MW607.75 g/mol
LogP2.10
Rot. Bonds12

About 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

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 (PubChem CID 164820093) has the molecular formula C33H45N5O6 and a molecular weight of 607.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID164820093
Molecular FormulaC33H45N5O6
Molecular Weight607.75 g/mol
Exact Mass607.34
IUPAC NameN-[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
SMILESNCCOCCC(=O)NCCOc1cccc([C@@H](c2ccccc2)C2CCN(C(=O)N3CC[C@@H]4OCC(=O)N[C@@H]4C3)CC2)c1
InChIInChI=1S/C33H45N5O6/c34-13-19-42-18-12-30(39)35-14-20-43-27-8-4-7-26(21-27)32(24-5-2-1-3-6-24)25-9-15-37(16-10-25)33(41)38-17-11-29-28(22-38)36-31(40)23-44-29/h1-8,21,25,28-29,32H,9-20,22-23,34H2,(H,35,39)(H,36,40)/t28-,29+,32+/m1/s1
InChIKeyDHUYUZJZJVDMFM-PRMIEGHPSA-N
XLogP2.10
TPSA135.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.75
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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
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,8aS)-6-[4-[(R)-[3-[6-[2-(2-aminoethoxy)ethoxy]-4-oxohexoxy]phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 165104430
benzyl N-[2-[2-[[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]azetidin-3-yl]oxymethyl]phenoxy]ethyl]carbamate
CID 171100405
(4aR,8aS)-6-[3-[3-(trifluoromethoxy)phenyl]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139512840
(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
(4aR,8aS)-6-[4-[(4-chloro-2-fluorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155141973
(4aR,8aS)-6-[3-[[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155160986
N-[2-(2-aminoethoxy)ethyl]-3-(3-methylphenoxy)propanamide
CID 63755365
6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 151768251
4-[[3-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine
CID 139510278
(4aR,8aS)-6-[3-[4-(3-fluoropropyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155757160

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCCOCCC(=O)NCCOc1cccc([C@@H](c2ccccc2)C2CCN(C(=O)N3CC[C@@H]4OCC(=O)N[C@@H]4C3)CC2)c1.
What is the InChIKey of 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?
The InChIKey is DHUYUZJZJVDMFM-PRMIEGHPSA-N. The full InChI is InChI=1S/C33H45N5O6/c34-13-19-42-18-12-30(39)35-14-20-43-27-8-4-7-26(21-27)32(24-5-2-1-3-6-24)25-9-15-37(16-10-25)33(41)38-17-11-29-28(22-38)36-31(40)23-44-29/h1-8,21,25,28-29,32H,9-20,22-23,34H2,(H,35,39)(H,36,40)/t28-,29+,32+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 607.75 g/mol, XLogP of 2.10, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164820093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).