(E)-3-[3-[(4R)-6-(1,3-benzodioxol-5-yl)-7-azatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),11,13-tetraene-7-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one

C49H39N3O6 — CID 146957793

About (E)-3-[3-[(4R)-6-(1,3-benzodioxol-5-yl)-7-azatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),11,13-tetraene-7-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one

(E)-3-[3-[(4R)-6-(1,3-benzodioxol-5-yl)-7-azatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),11,13-tetraene-7-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one (PubChem CID 146957793) has the molecular formula C49H39N3O6 and a molecular weight of 765.87 g/mol. Its IUPAC name is (E)-3-[3-[(4R)-6-(1,3-benzodioxol-5-yl)-7-azatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),11,13-tetraene-7-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[(4R)-6-(1,3-benzodioxol-5-yl)-7-azatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),11,13-tetraene-7-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
• PubChem CID: 146957793
• Molecular Formula: C49H39N3O6
• Molecular Weight: 765.87 g/mol
• Exact Mass: 765.28
• IUPAC Name: (E)-3-[3-[(4R)-6-(1,3-benzodioxol-5-yl)-7-azatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),11,13-tetraene-7-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
• SMILES: O=C(c1cccc(/C=C/C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)c1)N1CCC2=C(C1c1ccc3c(c1)OCO3)[C@@H]1CC1c1ccccc12
• InChI: InChI=1S/C49H39N3O6/c53-44(51-20-19-36-34-10-3-4-11-39(34)50-46(36)48(51)30-14-16-41-43(24-30)58-27-56-41)17-12-28-6-5-7-31(22-28)49(54)52-21-18-35-32-8-1-2-9-33(32)37-25-38(37)45(35)47(52)29-13-15-40-42(23-29)57-26-55-40/h1-17,22-24,37-38,47-48,50H,18-21,25-27H2/b17-12+/t37?,38-,47?,48?/m1/s1
• InChIKey: AJZDQHAGRUQFDQ-DBXULBDKSA-N
• XLogP: 8.97
• TPSA: 93.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.87
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(4R)-6-(1,3-benzodioxol-5-yl)-7-azatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),11,13-tetraene-7-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[(4R)-6-(1,3-benzodioxol-5-yl)-7-azatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),11,13-tetraene-7-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one (CID 146957793) is (E)-3-[3-[(4R)-6-(1,3-benzodioxol-5-yl)-7-azatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),11,13-tetraene-7-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-[(4R)-6-(1,3-benzodioxol-5-yl)-7-azatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),11,13-tetraene-7-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-[(4R)-6-(1,3-benzodioxol-5-yl)-7-azatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),11,13-tetraene-7-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one is O=C(c1cccc(/C=C/C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)c1)N1CCC2=C(C1c1ccc3c(c1)OCO3)[C@@H]1CC1c1ccccc12.

What is the InChIKey of (E)-3-[3-[(4R)-6-(1,3-benzodioxol-5-yl)-7-azatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),11,13-tetraene-7-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one?

The InChIKey is AJZDQHAGRUQFDQ-DBXULBDKSA-N. The full InChI is InChI=1S/C49H39N3O6/c53-44(51-20-19-36-34-10-3-4-11-39(34)50-46(36)48(51)30-14-16-41-43(24-30)58-27-56-41)17-12-28-6-5-7-31(22-28)49(54)52-21-18-35-32-8-1-2-9-33(32)37-25-38(37)45(35)47(52)29-13-15-40-42(23-29)57-26-55-40/h1-17,22-24,37-38,47-48,50H,18-21,25-27H2/b17-12+/t37?,38-,47?,48?/m1/s1.

What are the key properties of (E)-3-[3-[(4R)-6-(1,3-benzodioxol-5-yl)-7-azatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),11,13-tetraene-7-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one?

(E)-3-[3-[(4R)-6-(1,3-benzodioxol-5-yl)-7-azatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),11,13-tetraene-7-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one has a molecular weight of 765.87 g/mol, XLogP of 8.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[(4R)-6-(1,3-benzodioxol-5-yl)-7-azatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),11,13-tetraene-7-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 146957793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).