[(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-[4-methoxy-N-[2-(4-nitrophenyl)ethyl]anilino]-3-oxopropanoate

C38H38N4O6 — CID 135516569

About [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-[4-methoxy-N-[2-(4-nitrophenyl)ethyl]anilino]-3-oxopropanoate

[(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-[4-methoxy-N-[2-(4-nitrophenyl)ethyl]anilino]-3-oxopropanoate (PubChem CID 135516569) has the molecular formula C38H38N4O6 and a molecular weight of 646.74 g/mol. Its IUPAC name is [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-[4-methoxy-N-[2-(4-nitrophenyl)ethyl]anilino]-3-oxopropanoate.

Molecular Properties

• Compound Name: [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-[4-methoxy-N-[2-(4-nitrophenyl)ethyl]anilino]-3-oxopropanoate
• PubChem CID: 135516569
• Molecular Formula: C38H38N4O6
• Molecular Weight: 646.74 g/mol
• Exact Mass: 646.28
• IUPAC Name: [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-[4-methoxy-N-[2-(4-nitrophenyl)ethyl]anilino]-3-oxopropanoate
• SMILES: COc1ccc(N(CCc2ccc([N+](=O)[O-])cc2)C(=O)C(=[N+]=[N-])C(=O)O[C@H]2[C@@H]3CC[C@](C)([C@H]2c2cccc4ccccc24)C3(C)C)cc1
• InChI: InChI=1S/C38H38N4O6/c1-37(2)31-20-22-38(37,3)32(30-11-7-9-25-8-5-6-10-29(25)30)34(31)48-36(44)33(40-39)35(43)41(26-16-18-28(47-4)19-17-26)23-21-24-12-14-27(15-13-24)42(45)46/h5-19,31-32,34H,20-23H2,1-4H3/t31-,32-,34-,38+/m0/s1
• InChIKey: VXNUJXVJJFGJRA-SHHZUYMNSA-N
• XLogP: 7.15
• TPSA: 135.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.74
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-[4-methoxy-N-[2-(4-nitrophenyl)ethyl]anilino]-3-oxopropanoate?

The IUPAC name of [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-[4-methoxy-N-[2-(4-nitrophenyl)ethyl]anilino]-3-oxopropanoate (CID 135516569) is [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-[4-methoxy-N-[2-(4-nitrophenyl)ethyl]anilino]-3-oxopropanoate.

What is the SMILES notation for [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-[4-methoxy-N-[2-(4-nitrophenyl)ethyl]anilino]-3-oxopropanoate?

The canonical SMILES for [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-[4-methoxy-N-[2-(4-nitrophenyl)ethyl]anilino]-3-oxopropanoate is COc1ccc(N(CCc2ccc([N+](=O)[O-])cc2)C(=O)C(=[N+]=[N-])C(=O)O[C@H]2[C@@H]3CC[C@](C)([C@H]2c2cccc4ccccc24)C3(C)C)cc1.

What is the InChIKey of [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-[4-methoxy-N-[2-(4-nitrophenyl)ethyl]anilino]-3-oxopropanoate?

The InChIKey is VXNUJXVJJFGJRA-SHHZUYMNSA-N. The full InChI is InChI=1S/C38H38N4O6/c1-37(2)31-20-22-38(37,3)32(30-11-7-9-25-8-5-6-10-29(25)30)34(31)48-36(44)33(40-39)35(43)41(26-16-18-28(47-4)19-17-26)23-21-24-12-14-27(15-13-24)42(45)46/h5-19,31-32,34H,20-23H2,1-4H3/t31-,32-,34-,38+/m0/s1.

What are the key properties of [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-[4-methoxy-N-[2-(4-nitrophenyl)ethyl]anilino]-3-oxopropanoate?

[(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-[4-methoxy-N-[2-(4-nitrophenyl)ethyl]anilino]-3-oxopropanoate has a molecular weight of 646.74 g/mol, XLogP of 7.15, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-[4-methoxy-N-[2-(4-nitrophenyl)ethyl]anilino]-3-oxopropanoate is sourced from PubChem (CID 135516569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).