methyl (2R,3R,6R)-4-benzoyl-9-[(2S)-2,3-dihydroxypropyl]-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate

C32H37N3O7 — CID 3247159

IUPACmethyl (2R,3R,6R)-4-benzoyl-9-[(2S)-2,3-dihydroxypropyl]-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(C[C@H](O)CO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C32H37N3O7/c1-33(2)30(39)27-15-25-26(34(27)18-23(37)19-36)14-22-17-35(29(38)21-8-6-5-7-9-21)32(28(22)25,31(40)42-4)16-20-10-12-24(41-3)13-11-20/h5-13,15,22-23,28,36-37H,14,16-19H2,1-4H3/t22-,23-,28+,32+/m0/s1
InChIKeyVORXUAMSLLMUKO-KATWGWPHSA-N
MW575.66 g/mol
LogP2.12
Rot. Bonds9

About methyl (2R,3R,6R)-4-benzoyl-9-[(2S)-2,3-dihydroxypropyl]-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate

methyl (2R,3R,6R)-4-benzoyl-9-[(2S)-2,3-dihydroxypropyl]-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 3247159) has the molecular formula C32H37N3O7 and a molecular weight of 575.66 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-9-[(2S)-2,3-dihydroxypropyl]-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,6R)-4-benzoyl-9-[(2S)-2,3-dihydroxypropyl]-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID3247159
Molecular FormulaC32H37N3O7
Molecular Weight575.66 g/mol
Exact Mass575.26
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-9-[(2S)-2,3-dihydroxypropyl]-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(C[C@H](O)CO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C32H37N3O7/c1-33(2)30(39)27-15-25-26(34(27)18-23(37)19-36)14-22-17-35(29(38)21-8-6-5-7-9-21)32(28(22)25,31(40)42-4)16-20-10-12-24(41-3)13-11-20/h5-13,15,22-23,28,36-37H,14,16-19H2,1-4H3/t22-,23-,28+,32+/m0/s1
InChIKeyVORXUAMSLLMUKO-KATWGWPHSA-N
XLogP2.12
TPSA121.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.66
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2R,3R,6R)-4-benzoyl-9-[(2S)-2,3-dihydroxypropyl]-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,6R)-4-benzoyl-9-[(2S)-2,3-dihydroxypropyl]-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The IUPAC name of methyl (2R,3R,6R)-4-benzoyl-9-[(2S)-2,3-dihydroxypropyl]-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 3247159) is methyl (2R,3R,6R)-4-benzoyl-9-[(2S)-2,3-dihydroxypropyl]-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate.
What is the SMILES notation for methyl (2R,3R,6R)-4-benzoyl-9-[(2S)-2,3-dihydroxypropyl]-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The canonical SMILES for methyl (2R,3R,6R)-4-benzoyl-9-[(2S)-2,3-dihydroxypropyl]-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(C[C@H](O)CO)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-9-[(2S)-2,3-dihydroxypropyl]-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The InChIKey is VORXUAMSLLMUKO-KATWGWPHSA-N. The full InChI is InChI=1S/C32H37N3O7/c1-33(2)30(39)27-15-25-26(34(27)18-23(37)19-36)14-22-17-35(29(38)21-8-6-5-7-9-21)32(28(22)25,31(40)42-4)16-20-10-12-24(41-3)13-11-20/h5-13,15,22-23,28,36-37H,14,16-19H2,1-4H3/t22-,23-,28+,32+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-9-[(2S)-2,3-dihydroxypropyl]-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
methyl (2R,3R,6R)-4-benzoyl-9-[(2S)-2,3-dihydroxypropyl]-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate has a molecular weight of 575.66 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6R)-4-benzoyl-9-[(2S)-2,3-dihydroxypropyl]-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is sourced from PubChem (CID 3247159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).