(2R)-1-[[2-methoxy-3-[3-[[(3S)-1-methyl-3,4-dihydro-2H-quinolin-3-yl]carbamoyl]-5-nitrophenyl]phenyl]methyl]-N-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylidene]pyrrolidine-2-carboxamide

C41H49N5O5 — CID 143494840

About (2R)-1-[[2-methoxy-3-[3-[[(3S)-1-methyl-3,4-dihydro-2H-quinolin-3-yl]carbamoyl]-5-nitrophenyl]phenyl]methyl]-N-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylidene]pyrrolidine-2-carboxamide

(2R)-1-[[2-methoxy-3-[3-[[(3S)-1-methyl-3,4-dihydro-2H-quinolin-3-yl]carbamoyl]-5-nitrophenyl]phenyl]methyl]-N-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylidene]pyrrolidine-2-carboxamide (PubChem CID 143494840) has the molecular formula C41H49N5O5 and a molecular weight of 691.87 g/mol. Its IUPAC name is (2R)-1-[[2-methoxy-3-[3-[[(3S)-1-methyl-3,4-dihydro-2H-quinolin-3-yl]carbamoyl]-5-nitrophenyl]phenyl]methyl]-N-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylidene]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[[2-methoxy-3-[3-[[(3S)-1-methyl-3,4-dihydro-2H-quinolin-3-yl]carbamoyl]-5-nitrophenyl]phenyl]methyl]-N-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylidene]pyrrolidine-2-carboxamide
• PubChem CID: 143494840
• Molecular Formula: C41H49N5O5
• Molecular Weight: 691.87 g/mol
• Exact Mass: 691.37
• IUPAC Name: (2R)-1-[[2-methoxy-3-[3-[[(3S)-1-methyl-3,4-dihydro-2H-quinolin-3-yl]carbamoyl]-5-nitrophenyl]phenyl]methyl]-N-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylidene]pyrrolidine-2-carboxamide
• SMILES: COc1c(CN2CCC[C@@H]2C(=O)/N=C/C2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)N[C@H]2Cc3ccccc3N(C)C2)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C41H49N5O5/c1-25-30(17-31-21-35(25)41(31,2)3)22-42-40(48)37-14-9-15-45(37)23-27-11-8-12-34(38(27)51-5)28-16-29(20-33(19-28)46(49)50)39(47)43-32-18-26-10-6-7-13-36(26)44(4)24-32/h6-8,10-13,16,19-20,22,25,30-32,35,37H,9,14-15,17-18,21,23-24H2,1-5H3,(H,43,47)/b42-22+/t25-,30?,31+,32+,35+,37-/m1/s1
• InChIKey: LBRHWYXWLQSKFW-WCPKUWRSSA-N
• XLogP: 6.94
• TPSA: 117.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.87
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[2-methoxy-3-[3-[[(3S)-1-methyl-3,4-dihydro-2H-quinolin-3-yl]carbamoyl]-5-nitrophenyl]phenyl]methyl]-N-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylidene]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[[2-methoxy-3-[3-[[(3S)-1-methyl-3,4-dihydro-2H-quinolin-3-yl]carbamoyl]-5-nitrophenyl]phenyl]methyl]-N-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylidene]pyrrolidine-2-carboxamide (CID 143494840) is (2R)-1-[[2-methoxy-3-[3-[[(3S)-1-methyl-3,4-dihydro-2H-quinolin-3-yl]carbamoyl]-5-nitrophenyl]phenyl]methyl]-N-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylidene]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[[2-methoxy-3-[3-[[(3S)-1-methyl-3,4-dihydro-2H-quinolin-3-yl]carbamoyl]-5-nitrophenyl]phenyl]methyl]-N-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylidene]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[[2-methoxy-3-[3-[[(3S)-1-methyl-3,4-dihydro-2H-quinolin-3-yl]carbamoyl]-5-nitrophenyl]phenyl]methyl]-N-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylidene]pyrrolidine-2-carboxamide is COc1c(CN2CCC[C@@H]2C(=O)/N=C/C2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)N[C@H]2Cc3ccccc3N(C)C2)cc([N+](=O)[O-])c1.

What is the InChIKey of (2R)-1-[[2-methoxy-3-[3-[[(3S)-1-methyl-3,4-dihydro-2H-quinolin-3-yl]carbamoyl]-5-nitrophenyl]phenyl]methyl]-N-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylidene]pyrrolidine-2-carboxamide?

The InChIKey is LBRHWYXWLQSKFW-WCPKUWRSSA-N. The full InChI is InChI=1S/C41H49N5O5/c1-25-30(17-31-21-35(25)41(31,2)3)22-42-40(48)37-14-9-15-45(37)23-27-11-8-12-34(38(27)51-5)28-16-29(20-33(19-28)46(49)50)39(47)43-32-18-26-10-6-7-13-36(26)44(4)24-32/h6-8,10-13,16,19-20,22,25,30-32,35,37H,9,14-15,17-18,21,23-24H2,1-5H3,(H,43,47)/b42-22+/t25-,30?,31+,32+,35+,37-/m1/s1.

What are the key properties of (2R)-1-[[2-methoxy-3-[3-[[(3S)-1-methyl-3,4-dihydro-2H-quinolin-3-yl]carbamoyl]-5-nitrophenyl]phenyl]methyl]-N-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylidene]pyrrolidine-2-carboxamide?

(2R)-1-[[2-methoxy-3-[3-[[(3S)-1-methyl-3,4-dihydro-2H-quinolin-3-yl]carbamoyl]-5-nitrophenyl]phenyl]methyl]-N-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylidene]pyrrolidine-2-carboxamide has a molecular weight of 691.87 g/mol, XLogP of 6.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[2-methoxy-3-[3-[[(3S)-1-methyl-3,4-dihydro-2H-quinolin-3-yl]carbamoyl]-5-nitrophenyl]phenyl]methyl]-N-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylidene]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143494840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).