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

C40H49N7O7 — CID 167164755

IUPACN-[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
SMILESCc1ccc(NCCOCCC(=O)NCCOc2cccc([C@H](c3ccccc3)C3CCN(C(=O)N4CC[C@@H]5OCC(=O)N[C@@H]5C4)CC3)c2)c2nonc12
InChIInChI=1S/C40H49N7O7/c1-27-10-11-32(39-38(27)44-54-45-39)41-16-22-51-21-15-35(48)42-17-23-52-31-9-5-8-30(24-31)37(28-6-3-2-4-7-28)29-12-18-46(19-13-29)40(50)47-20-14-34-33(25-47)43-36(49)26-53-34/h2-11,24,29,33-34,37,41H,12-23,25-26H2,1H3,(H,42,48)(H,43,49)/t33-,34+,37-/m1/s1
InChIKeyDBMDDVFIDQUHKK-WYMKREKISA-N
MW739.87 g/mol
LogP4.10
Rot. Bonds14

About 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

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 (PubChem CID 167164755) has the molecular formula C40H49N7O7 and a molecular weight of 739.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID167164755
Molecular FormulaC40H49N7O7
Molecular Weight739.87 g/mol
Exact Mass739.37
IUPAC NameN-[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
SMILESCc1ccc(NCCOCCC(=O)NCCOc2cccc([C@H](c3ccccc3)C3CCN(C(=O)N4CC[C@@H]5OCC(=O)N[C@@H]5C4)CC3)c2)c2nonc12
InChIInChI=1S/C40H49N7O7/c1-27-10-11-32(39-38(27)44-54-45-39)41-16-22-51-21-15-35(48)42-17-23-52-31-9-5-8-30(24-31)37(28-6-3-2-4-7-28)29-12-18-46(19-13-29)40(50)47-20-14-34-33(25-47)43-36(49)26-53-34/h2-11,24,29,33-34,37,41H,12-23,25-26H2,1H3,(H,42,48)(H,43,49)/t33-,34+,37-/m1/s1
InChIKeyDBMDDVFIDQUHKK-WYMKREKISA-N
XLogP4.10
TPSA160.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.87
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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)-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-[(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
(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
N-[2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]ethoxy]methoxy]ethyl]butanamide
CID 66790389
(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
3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-oxo-3-(2-phenoxyethylamino)propoxy]ethyl]propanamide
CID 138744280
tert-butyl 4-[(2R)-4-oxo-4-(2-phenoxyethylamino)butan-2-yl]piperidine-1-carboxylate
CID 124889372
tert-butyl 4-[(2S)-4-oxo-4-(2-phenoxyethylamino)butan-2-yl]piperidine-1-carboxylate
CID 124889370
N-[5-[(4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-methylphenyl]-2-fluorobenzamide
CID 172657453
ethyl 2-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]-2-phenylacetate
CID 171639903

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NCCOCCC(=O)NCCOc2cccc([C@H](c3ccccc3)C3CCN(C(=O)N4CC[C@@H]5OCC(=O)N[C@@H]5C4)CC3)c2)c2nonc12.
What is the InChIKey of 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?
The InChIKey is DBMDDVFIDQUHKK-WYMKREKISA-N. The full InChI is InChI=1S/C40H49N7O7/c1-27-10-11-32(39-38(27)44-54-45-39)41-16-22-51-21-15-35(48)42-17-23-52-31-9-5-8-30(24-31)37(28-6-3-2-4-7-28)29-12-18-46(19-13-29)40(50)47-20-14-34-33(25-47)43-36(49)26-53-34/h2-11,24,29,33-34,37,41H,12-23,25-26H2,1H3,(H,42,48)(H,43,49)/t33-,34+,37-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 739.87 g/mol, XLogP of 4.10, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167164755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).