2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide

C26H32N4O6 — CID 54655625

IUPAC2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(OC)c4)cc3C(=O)N2C)O1
InChIInChI=1S/C26H32N4O6/c1-4-27-24(31)14-19-9-10-21-23(36-19)15-35-22-11-8-17(13-20(22)25(32)30(21)2)29-26(33)28-16-6-5-7-18(12-16)34-3/h5-8,11-13,19,21,23H,4,9-10,14-15H2,1-3H3,(H,27,31)(H2,28,29,33)/t19-,21+,23-/m0/s1
InChIKeyKVLHGMAWKBJDOE-WPYKKVEZSA-N
MW496.56 g/mol
LogP3.25
Rot. Bonds6

About 2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide

2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide (PubChem CID 54655625) has the molecular formula C26H32N4O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
PubChem CID54655625
Molecular FormulaC26H32N4O6
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Name2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(OC)c4)cc3C(=O)N2C)O1
InChIInChI=1S/C26H32N4O6/c1-4-27-24(31)14-19-9-10-21-23(36-19)15-35-22-11-8-17(13-20(22)25(32)30(21)2)29-26(33)28-16-6-5-7-18(12-16)34-3/h5-8,11-13,19,21,23H,4,9-10,14-15H2,1-3H3,(H,27,31)(H2,28,29,33)/t19-,21+,23-/m0/s1
InChIKeyKVLHGMAWKBJDOE-WPYKKVEZSA-N
XLogP3.25
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide with MolForge

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Related Compounds

N-[(2R,4aS,12aR)-2-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54655405
N-[(2S,4aS,12aS)-2-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54655399
2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-phenylethyl)acetamide
CID 54654348
2-[(2S,4aS,12aS)-8-[(3-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
CID 54655518
2-[(2S,4aS,12aR)-8-[(3-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
CID 54655517
2-[(2S,4aS,12aR)-8-[(4-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
CID 54655338
2-[(2R,4aS,12aS)-8-[(4-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
CID 54656747
2-[(2R,4aS,12aR)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
CID 54654218
2-[(2R,4aS,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-phenylacetamide
CID 54656975
2-[(2S,4aS,12aS)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-phenylacetamide
CID 54656980
N-[(2S,4aS,12aS)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide
CID 54656393
2-[(2R,4aR,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide
CID 54655285

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide?
The IUPAC name of 2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide (CID 54655625) is 2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide?
The canonical SMILES for 2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide is CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(OC)c4)cc3C(=O)N2C)O1.
What is the InChIKey of 2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide?
The InChIKey is KVLHGMAWKBJDOE-WPYKKVEZSA-N. The full InChI is InChI=1S/C26H32N4O6/c1-4-27-24(31)14-19-9-10-21-23(36-19)15-35-22-11-8-17(13-20(22)25(32)30(21)2)29-26(33)28-16-6-5-7-18(12-16)34-3/h5-8,11-13,19,21,23H,4,9-10,14-15H2,1-3H3,(H,27,31)(H2,28,29,33)/t19-,21+,23-/m0/s1.
What are the key properties of 2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide?
2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide has a molecular weight of 496.56 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide is sourced from PubChem (CID 54655625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).