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

C38H40N4O5 — CID 3247096

IUPACmethyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-9-(2-pyridin-2-ylethyl)-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(CCc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C38H40N4O5/c1-46-30-15-13-26(14-16-30)24-38(37(45)47-2)34-28(25-42(38)35(43)27-10-4-3-5-11-27)22-32-31(34)23-33(36(44)40-19-8-9-20-40)41(32)21-17-29-12-6-7-18-39-29/h3-7,10-16,18,23,28,34H,8-9,17,19-22,24-25H2,1-2H3/t28-,34+,38+/m0/s1
InChIKeyCZNPHHJXTMHBIH-TZHCILSOSA-N
MW632.76 g/mol
LogP4.94
Rot. Bonds9

About methyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-9-(2-pyridin-2-ylethyl)-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-3-[(4-methoxyphenyl)methyl]-9-(2-pyridin-2-ylethyl)-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 3247096) has the molecular formula C38H40N4O5 and a molecular weight of 632.76 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-9-(2-pyridin-2-ylethyl)-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-3-[(4-methoxyphenyl)methyl]-9-(2-pyridin-2-ylethyl)-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID3247096
Molecular FormulaC38H40N4O5
Molecular Weight632.76 g/mol
Exact Mass632.30
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-9-(2-pyridin-2-ylethyl)-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(CCc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C38H40N4O5/c1-46-30-15-13-26(14-16-30)24-38(37(45)47-2)34-28(25-42(38)35(43)27-10-4-3-5-11-27)22-32-31(34)23-33(36(44)40-19-8-9-20-40)41(32)21-17-29-12-6-7-18-39-29/h3-7,10-16,18,23,28,34H,8-9,17,19-22,24-25H2,1-2H3/t28-,34+,38+/m0/s1
InChIKeyCZNPHHJXTMHBIH-TZHCILSOSA-N
XLogP4.94
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.76
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-9-(2-pyridin-2-ylethyl)-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-3-[(4-methoxyphenyl)methyl]-9-(2-pyridin-2-ylethyl)-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-3-[(4-methoxyphenyl)methyl]-9-(2-pyridin-2-ylethyl)-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 3247096) is methyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-9-(2-pyridin-2-ylethyl)-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-3-[(4-methoxyphenyl)methyl]-9-(2-pyridin-2-ylethyl)-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-3-[(4-methoxyphenyl)methyl]-9-(2-pyridin-2-ylethyl)-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(CCc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-9-(2-pyridin-2-ylethyl)-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The InChIKey is CZNPHHJXTMHBIH-TZHCILSOSA-N. The full InChI is InChI=1S/C38H40N4O5/c1-46-30-15-13-26(14-16-30)24-38(37(45)47-2)34-28(25-42(38)35(43)27-10-4-3-5-11-27)22-32-31(34)23-33(36(44)40-19-8-9-20-40)41(32)21-17-29-12-6-7-18-39-29/h3-7,10-16,18,23,28,34H,8-9,17,19-22,24-25H2,1-2H3/t28-,34+,38+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-9-(2-pyridin-2-ylethyl)-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-3-[(4-methoxyphenyl)methyl]-9-(2-pyridin-2-ylethyl)-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate has a molecular weight of 632.76 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-9-(2-pyridin-2-ylethyl)-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is sourced from PubChem (CID 3247096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).