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

C37H38N4O5 — CID 3247076

IUPACmethyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-9-(pyridin-2-ylmethyl)-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(Cc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C37H38N4O5/c1-45-29-15-13-25(14-16-29)22-37(36(44)46-2)33-27(23-41(37)34(42)26-10-4-3-5-11-26)20-31-30(33)21-32(35(43)39-18-8-9-19-39)40(31)24-28-12-6-7-17-38-28/h3-7,10-17,21,27,33H,8-9,18-20,22-24H2,1-2H3/t27-,33+,37+/m0/s1
InChIKeyGQDTXJAQTYCECT-BZZCMJIQSA-N
MW618.73 g/mol
LogP4.74
Rot. Bonds8

About methyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-9-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 3247076) has the molecular formula C37H38N4O5 and a molecular weight of 618.73 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-9-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID3247076
Molecular FormulaC37H38N4O5
Molecular Weight618.73 g/mol
Exact Mass618.28
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-9-(pyridin-2-ylmethyl)-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(Cc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C37H38N4O5/c1-45-29-15-13-25(14-16-29)22-37(36(44)46-2)33-27(23-41(37)34(42)26-10-4-3-5-11-26)20-31-30(33)21-32(35(43)39-18-8-9-19-39)40(31)24-28-12-6-7-17-38-28/h3-7,10-17,21,27,33H,8-9,18-20,22-24H2,1-2H3/t27-,33+,37+/m0/s1
InChIKeyGQDTXJAQTYCECT-BZZCMJIQSA-N
XLogP4.74
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.73
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-9-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 3247076) is methyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-9-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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(Cc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-9-(pyridin-2-ylmethyl)-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The InChIKey is GQDTXJAQTYCECT-BZZCMJIQSA-N. The full InChI is InChI=1S/C37H38N4O5/c1-45-29-15-13-25(14-16-29)22-37(36(44)46-2)33-27(23-41(37)34(42)26-10-4-3-5-11-26)20-31-30(33)21-32(35(43)39-18-8-9-19-39)40(31)24-28-12-6-7-17-38-28/h3-7,10-17,21,27,33H,8-9,18-20,22-24H2,1-2H3/t27-,33+,37+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-9-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate has a molecular weight of 618.73 g/mol, XLogP of 4.74, 8 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-(pyridin-2-ylmethyl)-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is sourced from PubChem (CID 3247076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).