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

C30H32ClN5O5 — CID 54655090

IUPAC2-[(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
SMILESCN1C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@H]21
InChIInChI=1S/C30H32ClN5O5/c1-36-25-7-6-23(17-28(37)33-14-11-19-9-12-32-13-10-19)41-27(25)18-40-26-8-5-22(16-24(26)29(36)38)35-30(39)34-21-4-2-3-20(31)15-21/h2-5,8-10,12-13,15-16,23,25,27H,6-7,11,14,17-18H2,1H3,(H,33,37)(H2,34,35,39)/t23-,25+,27+/m0/s1
InChIKeyFGWXXPNFZDOWEJ-VXQMPNGUSA-N
MW578.07 g/mol
LogP4.51
Rot. Bonds7

About 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

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 (PubChem CID 54655090) has the molecular formula C30H32ClN5O5 and a molecular weight of 578.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID54655090
Molecular FormulaC30H32ClN5O5
Molecular Weight578.07 g/mol
Exact Mass577.21
IUPAC Name2-[(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
SMILESCN1C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@H]21
InChIInChI=1S/C30H32ClN5O5/c1-36-25-7-6-23(17-28(37)33-14-11-19-9-12-32-13-10-19)41-27(25)18-40-26-8-5-22(16-24(26)29(36)38)35-30(39)34-21-4-2-3-20(31)15-21/h2-5,8-10,12-13,15-16,23,25,27H,6-7,11,14,17-18H2,1H3,(H,33,37)(H2,34,35,39)/t23-,25+,27+/m0/s1
InChIKeyFGWXXPNFZDOWEJ-VXQMPNGUSA-N
XLogP4.51
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.07
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[(2R,4aR,12aR)-8-[(2-fluorophenyl)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 54653986
N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopropanecarboxamide
CID 54657468
N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
CID 54657243
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-[(2R,4aS,12aR)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 54654605
N-[(2R,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclohexanecarboxamide
CID 54657049
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-[(2R,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,N-dimethylacetamide
CID 54654784
methyl 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]acetate
CID 54656683

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@H]21.
What is the InChIKey of 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?
The InChIKey is FGWXXPNFZDOWEJ-VXQMPNGUSA-N. The full InChI is InChI=1S/C30H32ClN5O5/c1-36-25-7-6-23(17-28(37)33-14-11-19-9-12-32-13-10-19)41-27(25)18-40-26-8-5-22(16-24(26)29(36)38)35-30(39)34-21-4-2-3-20(31)15-21/h2-5,8-10,12-13,15-16,23,25,27H,6-7,11,14,17-18H2,1H3,(H,33,37)(H2,34,35,39)/t23-,25+,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 578.07 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54655090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).