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

C30H38ClN5O5 — CID 54654192

IUPAC2-[(2S,4aR,12aR)-8-[(4-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide
SMILESCN1C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)NCCN3CCCCC3)CC[C@H]21
InChIInChI=1S/C30H38ClN5O5/c1-35-25-11-10-23(18-28(37)32-13-16-36-14-3-2-4-15-36)41-27(25)19-40-26-12-9-22(17-24(26)29(35)38)34-30(39)33-21-7-5-20(31)6-8-21/h5-9,12,17,23,25,27H,2-4,10-11,13-16,18-19H2,1H3,(H,32,37)(H2,33,34,39)/t23-,25+,27-/m0/s1
InChIKeyXIGYLWQKLZSYNZ-RELGLDOUSA-N
MW584.12 g/mol
LogP4.36
Rot. Bonds7

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

2-[(2S,4aR,12aR)-8-[(4-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide (PubChem CID 54654192) has the molecular formula C30H38ClN5O5 and a molecular weight of 584.12 g/mol. Its IUPAC name is 2-[(2S,4aR,12aR)-8-[(4-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(2S,4aR,12aR)-8-[(4-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide
PubChem CID54654192
Molecular FormulaC30H38ClN5O5
Molecular Weight584.12 g/mol
Exact Mass583.26
IUPAC Name2-[(2S,4aR,12aR)-8-[(4-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide
SMILESCN1C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)NCCN3CCCCC3)CC[C@H]21
InChIInChI=1S/C30H38ClN5O5/c1-35-25-11-10-23(18-28(37)32-13-16-36-14-3-2-4-15-36)41-27(25)19-40-26-12-9-22(17-24(26)29(35)38)34-30(39)33-21-7-5-20(31)6-8-21/h5-9,12,17,23,25,27H,2-4,10-11,13-16,18-19H2,1H3,(H,32,37)(H2,33,34,39)/t23-,25+,27-/m0/s1
InChIKeyXIGYLWQKLZSYNZ-RELGLDOUSA-N
XLogP4.36
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.12
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopropanecarboxamide
CID 54655146
2-[(2S,4aR,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-methylacetamide
CID 54655439
N-[(2R,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-chlorobenzamide
CID 54656354
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,12aR)-5-methyl-6-oxo-8-(phenylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide
CID 54656611
2-[(2R,4aR,12aS)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 54654141
2-[(2R,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-methylacetamide
CID 54656697
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-methylacetamide
CID 54656692
2-[(2S,4aR,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-(2-pyridin-4-ylethyl)acetamide
CID 54655090

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4aR,12aR)-8-[(4-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide?
The IUPAC name of 2-[(2S,4aR,12aR)-8-[(4-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide (CID 54654192) is 2-[(2S,4aR,12aR)-8-[(4-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[(2S,4aR,12aR)-8-[(4-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[(2S,4aR,12aR)-8-[(4-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide is CN1C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)NCCN3CCCCC3)CC[C@H]21.
What is the InChIKey of 2-[(2S,4aR,12aR)-8-[(4-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide?
The InChIKey is XIGYLWQKLZSYNZ-RELGLDOUSA-N. The full InChI is InChI=1S/C30H38ClN5O5/c1-35-25-11-10-23(18-28(37)32-13-16-36-14-3-2-4-15-36)41-27(25)19-40-26-12-9-22(17-24(26)29(35)38)34-30(39)33-21-7-5-20(31)6-8-21/h5-9,12,17,23,25,27H,2-4,10-11,13-16,18-19H2,1H3,(H,32,37)(H2,33,34,39)/t23-,25+,27-/m0/s1.
What are the key properties of 2-[(2S,4aR,12aR)-8-[(4-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide?
2-[(2S,4aR,12aR)-8-[(4-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide has a molecular weight of 584.12 g/mol, XLogP of 4.36, 7 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-[(4-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide is sourced from PubChem (CID 54654192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).