(3S,6aS,8R,10aS)-N-(4-chlorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide

C26H32ClN3O6 — CID 54659885

IUPAC(3S,6aS,8R,10aS)-N-(4-chlorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
SMILESCOc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1
InChIInChI=1S/C26H32ClN3O6/c1-34-23-5-3-2-4-17(23)13-28-25(32)12-21-10-11-22-24(36-21)16-35-15-20(31)14-30(22)26(33)29-19-8-6-18(27)7-9-19/h2-9,20-22,24,31H,10-16H2,1H3,(H,28,32)(H,29,33)/t20-,21+,22-,24+/m0/s1
InChIKeyHVUATDLDOVDXQF-HYVLGVRCSA-N
MW518.01 g/mol
LogP3.20
Rot. Bonds6

About (3S,6aS,8R,10aS)-N-(4-chlorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide

(3S,6aS,8R,10aS)-N-(4-chlorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide (PubChem CID 54659885) has the molecular formula C26H32ClN3O6 and a molecular weight of 518.01 g/mol. Its IUPAC name is (3S,6aS,8R,10aS)-N-(4-chlorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide.

Molecular Properties

Compound Name(3S,6aS,8R,10aS)-N-(4-chlorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
PubChem CID54659885
Molecular FormulaC26H32ClN3O6
Molecular Weight518.01 g/mol
Exact Mass517.20
IUPAC Name(3S,6aS,8R,10aS)-N-(4-chlorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
SMILESCOc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1
InChIInChI=1S/C26H32ClN3O6/c1-34-23-5-3-2-4-17(23)13-28-25(32)12-21-10-11-22-24(36-21)16-35-15-20(31)14-30(22)26(33)29-19-8-6-18(27)7-9-19/h2-9,20-22,24,31H,10-16H2,1H3,(H,28,32)(H,29,33)/t20-,21+,22-,24+/m0/s1
InChIKeyHVUATDLDOVDXQF-HYVLGVRCSA-N
XLogP3.20
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.01
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,6aS,8R,10aS)-N-(4-chlorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide with MolForge

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Related Compounds

(3S,6aS,8R,10aS)-3-hydroxy-N-(4-methoxyphenyl)-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54660218
(3S,6aR,8S,10aR)-3-hydroxy-N-(4-methoxyphenyl)-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54660215
(3R,6aS,8R,10aS)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54659733
(3R,6aR,8R,10aR)-8-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658954
(3R,6aR,8S,10aR)-8-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658957
(3R,6aS,8R,10aS)-N-(4-chlorophenyl)-8-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54659037
(3R,6aS,8S,10aS)-N-(4-chlorophenyl)-3-hydroxy-8-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54659828
(3S,6aS,8S,10aS)-8-[2-(ethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658892
(3S,6aS,8R,10aS)-8-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3-fluorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658821
(3S,6aS,8S,10aS)-N-(4-chlorophenyl)-3-hydroxy-8-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658502
(3S,6aS,8R,10aS)-N-(4-fluorophenyl)-3-hydroxy-8-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658344
(3R,6aR,8R,10aR)-N-(3-chlorophenyl)-3-hydroxy-8-[2-oxo-2-(propylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54659030

Frequently Asked Questions

What is the IUPAC name of (3S,6aS,8R,10aS)-N-(4-chlorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?
The IUPAC name of (3S,6aS,8R,10aS)-N-(4-chlorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide (CID 54659885) is (3S,6aS,8R,10aS)-N-(4-chlorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide.
What is the SMILES notation for (3S,6aS,8R,10aS)-N-(4-chlorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?
The canonical SMILES for (3S,6aS,8R,10aS)-N-(4-chlorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide is COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1.
What is the InChIKey of (3S,6aS,8R,10aS)-N-(4-chlorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?
The InChIKey is HVUATDLDOVDXQF-HYVLGVRCSA-N. The full InChI is InChI=1S/C26H32ClN3O6/c1-34-23-5-3-2-4-17(23)13-28-25(32)12-21-10-11-22-24(36-21)16-35-15-20(31)14-30(22)26(33)29-19-8-6-18(27)7-9-19/h2-9,20-22,24,31H,10-16H2,1H3,(H,28,32)(H,29,33)/t20-,21+,22-,24+/m0/s1.
What are the key properties of (3S,6aS,8R,10aS)-N-(4-chlorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?
(3S,6aS,8R,10aS)-N-(4-chlorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide has a molecular weight of 518.01 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6aS,8R,10aS)-N-(4-chlorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide is sourced from PubChem (CID 54659885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).