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

C37H39N3O7 — CID 3247116

IUPACmethyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)methyl]-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(Cc4ccc(O)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C37H39N3O7/c1-38(2)35(43)30-19-28-29(39(30)21-24-13-16-31(41)32(17-24)46-4)18-26-22-40(34(42)25-9-7-6-8-10-25)37(33(26)28,36(44)47-5)20-23-11-14-27(45-3)15-12-23/h6-17,19,26,33,41H,18,20-22H2,1-5H3/t26-,33+,37+/m0/s1
InChIKeyJWXGGWDICXSKTN-ZZSYSKQCSA-N
MW637.73 g/mol
LogP4.53
Rot. Bonds9

About methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)methyl]-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-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 3247116) has the molecular formula C37H39N3O7 and a molecular weight of 637.73 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)methyl]-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-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID3247116
Molecular FormulaC37H39N3O7
Molecular Weight637.73 g/mol
Exact Mass637.28
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)methyl]-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(Cc4ccc(O)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C37H39N3O7/c1-38(2)35(43)30-19-28-29(39(30)21-24-13-16-31(41)32(17-24)46-4)18-26-22-40(34(42)25-9-7-6-8-10-25)37(33(26)28,36(44)47-5)20-23-11-14-27(45-3)15-12-23/h6-17,19,26,33,41H,18,20-22H2,1-5H3/t26-,33+,37+/m0/s1
InChIKeyJWXGGWDICXSKTN-ZZSYSKQCSA-N
XLogP4.53
TPSA110.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.73
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)methyl]-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-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)methyl]-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-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 3247116) is methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)methyl]-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-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)methyl]-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-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)methyl]-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(Cc4ccc(O)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The InChIKey is JWXGGWDICXSKTN-ZZSYSKQCSA-N. The full InChI is InChI=1S/C37H39N3O7/c1-38(2)35(43)30-19-28-29(39(30)21-24-13-16-31(41)32(17-24)46-4)18-26-22-40(34(42)25-9-7-6-8-10-25)37(33(26)28,36(44)47-5)20-23-11-14-27(45-3)15-12-23/h6-17,19,26,33,41H,18,20-22H2,1-5H3/t26-,33+,37+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)methyl]-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-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate has a molecular weight of 637.73 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is sourced from PubChem (CID 3247116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).