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

C38H39N3O5 — CID 3247106

IUPACmethyl (2R,3R,6R)-4-benzoyl-9-benzyl-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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)N4CCCC4)n(Cc4ccccc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C38H39N3O5/c1-45-30-17-15-26(16-18-30)23-38(37(44)46-2)34-29(25-41(38)35(42)28-13-7-4-8-14-28)21-32-31(34)22-33(36(43)39-19-9-10-20-39)40(32)24-27-11-5-3-6-12-27/h3-8,11-18,22,29,34H,9-10,19-21,23-25H2,1-2H3/t29-,34+,38+/m0/s1
InChIKeyVHEWSIUXQBQLAN-DCYDCGNJSA-N
MW617.75 g/mol
LogP5.35
Rot. Bonds8

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

methyl (2R,3R,6R)-4-benzoyl-9-benzyl-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 3247106) has the molecular formula C38H39N3O5 and a molecular weight of 617.75 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-9-benzyl-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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-benzyl-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID3247106
Molecular FormulaC38H39N3O5
Molecular Weight617.75 g/mol
Exact Mass617.29
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-9-benzyl-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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)N4CCCC4)n(Cc4ccccc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C38H39N3O5/c1-45-30-17-15-26(16-18-30)23-38(37(44)46-2)34-29(25-41(38)35(42)28-13-7-4-8-14-28)21-32-31(34)22-33(36(43)39-19-9-10-20-39)40(32)24-27-11-5-3-6-12-27/h3-8,11-18,22,29,34H,9-10,19-21,23-25H2,1-2H3/t29-,34+,38+/m0/s1
InChIKeyVHEWSIUXQBQLAN-DCYDCGNJSA-N
XLogP5.35
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3R,6R)-4-benzoyl-9-benzyl-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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-benzyl-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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-benzyl-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 3247106) is methyl (2R,3R,6R)-4-benzoyl-9-benzyl-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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-benzyl-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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-benzyl-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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)N4CCCC4)n(Cc4ccccc4)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-9-benzyl-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The InChIKey is VHEWSIUXQBQLAN-DCYDCGNJSA-N. The full InChI is InChI=1S/C38H39N3O5/c1-45-30-17-15-26(16-18-30)23-38(37(44)46-2)34-29(25-41(38)35(42)28-13-7-4-8-14-28)21-32-31(34)22-33(36(43)39-19-9-10-20-39)40(32)24-27-11-5-3-6-12-27/h3-8,11-18,22,29,34H,9-10,19-21,23-25H2,1-2H3/t29-,34+,38+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-9-benzyl-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
methyl (2R,3R,6R)-4-benzoyl-9-benzyl-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate has a molecular weight of 617.75 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6R)-4-benzoyl-9-benzyl-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is sourced from PubChem (CID 3247106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).