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

C33H37N3O4 — CID 135528147

IUPAC[(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(4-methoxy-N-propylanilino)-3-oxopropanoate
SMILESCCCN(C(=O)C(=[N+]=[N-])C(=O)O[C@H]1[C@@H]2CC[C@](C)([C@H]1c1ccc3ccccc3c1)C2(C)C)c1ccc(OC)cc1
InChIInChI=1S/C33H37N3O4/c1-6-19-36(24-13-15-25(39-5)16-14-24)30(37)28(35-34)31(38)40-29-26-17-18-33(4,32(26,2)3)27(29)23-12-11-21-9-7-8-10-22(21)20-23/h7-16,20,26-27,29H,6,17-19H2,1-5H3/t26-,27-,29-,33+/m0/s1
InChIKeyPHNGBZHAQLDDOY-POCMPZBTSA-N
MW539.68 g/mol
LogP6.41
Rot. Bonds8

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

[(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(4-methoxy-N-propylanilino)-3-oxopropanoate (PubChem CID 135528147) has the molecular formula C33H37N3O4 and a molecular weight of 539.68 g/mol. Its IUPAC name is [(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(4-methoxy-N-propylanilino)-3-oxopropanoate.

Molecular Properties

Compound Name[(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(4-methoxy-N-propylanilino)-3-oxopropanoate
PubChem CID135528147
Molecular FormulaC33H37N3O4
Molecular Weight539.68 g/mol
Exact Mass539.28
IUPAC Name[(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(4-methoxy-N-propylanilino)-3-oxopropanoate
SMILESCCCN(C(=O)C(=[N+]=[N-])C(=O)O[C@H]1[C@@H]2CC[C@](C)([C@H]1c1ccc3ccccc3c1)C2(C)C)c1ccc(OC)cc1
InChIInChI=1S/C33H37N3O4/c1-6-19-36(24-13-15-25(39-5)16-14-24)30(37)28(35-34)31(38)40-29-26-17-18-33(4,32(26,2)3)27(29)23-12-11-21-9-7-8-10-22(21)20-23/h7-16,20,26-27,29H,6,17-19H2,1-5H3/t26-,27-,29-,33+/m0/s1
InChIKeyPHNGBZHAQLDDOY-POCMPZBTSA-N
XLogP6.41
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(4-methoxy-N-propylanilino)-3-oxopropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(4-methoxy-N-propylanilino)-3-oxopropanoate?
The IUPAC name of [(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(4-methoxy-N-propylanilino)-3-oxopropanoate (CID 135528147) is [(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(4-methoxy-N-propylanilino)-3-oxopropanoate.
What is the SMILES notation for [(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(4-methoxy-N-propylanilino)-3-oxopropanoate?
The canonical SMILES for [(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(4-methoxy-N-propylanilino)-3-oxopropanoate is CCCN(C(=O)C(=[N+]=[N-])C(=O)O[C@H]1[C@@H]2CC[C@](C)([C@H]1c1ccc3ccccc3c1)C2(C)C)c1ccc(OC)cc1.
What is the InChIKey of [(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(4-methoxy-N-propylanilino)-3-oxopropanoate?
The InChIKey is PHNGBZHAQLDDOY-POCMPZBTSA-N. The full InChI is InChI=1S/C33H37N3O4/c1-6-19-36(24-13-15-25(39-5)16-14-24)30(37)28(35-34)31(38)40-29-26-17-18-33(4,32(26,2)3)27(29)23-12-11-21-9-7-8-10-22(21)20-23/h7-16,20,26-27,29H,6,17-19H2,1-5H3/t26-,27-,29-,33+/m0/s1.
What are the key properties of [(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(4-methoxy-N-propylanilino)-3-oxopropanoate?
[(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(4-methoxy-N-propylanilino)-3-oxopropanoate has a molecular weight of 539.68 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(4-methoxy-N-propylanilino)-3-oxopropanoate is sourced from PubChem (CID 135528147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).