(1E,3Z)-1-[7-[5-[2-[6-[4-[8-[6-[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-methyl-2,3-dihydropyridin-6-yl]-2-pyridinyl]-3-methyl-6,7-dihydropyrido[4,3-b]indol-5-yl]-6H-1,3-oxazin-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]-3-methylpyrido[4,3-b]indol-8-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]-N,N-dimethyl-2-(6-methylcyclohexa-2,4-dien-1-yl)penta-1,3-dien-1-amine

C79H68N10O2 — CID 144696745

About (1E,3Z)-1-[7-[5-[2-[6-[4-[8-[6-[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-methyl-2,3-dihydropyridin-6-yl]-2-pyridinyl]-3-methyl-6,7-dihydropyrido[4,3-b]indol-5-yl]-6H-1,3-oxazin-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]-3-methylpyrido[4,3-b]indol-8-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]-N,N-dimethyl-2-(6-methylcyclohexa-2,4-dien-1-yl)penta-1,3-dien-1-amine

(1E,3Z)-1-[7-[5-[2-[6-[4-[8-[6-[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-methyl-2,3-dihydropyridin-6-yl]-2-pyridinyl]-3-methyl-6,7-dihydropyrido[4,3-b]indol-5-yl]-6H-1,3-oxazin-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]-3-methylpyrido[4,3-b]indol-8-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]-N,N-dimethyl-2-(6-methylcyclohexa-2,4-dien-1-yl)penta-1,3-dien-1-amine (PubChem CID 144696745) has the molecular formula C79H68N10O2 and a molecular weight of 1189.48 g/mol. Its IUPAC name is (1E,3Z)-1-[7-[5-[2-[6-[4-[8-[6-[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-methyl-2,3-dihydropyridin-6-yl]-2-pyridinyl]-3-methyl-6,7-dihydropyrido[4,3-b]indol-5-yl]-6H-1,3-oxazin-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]-3-methylpyrido[4,3-b]indol-8-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]-N,N-dimethyl-2-(6-methylcyclohexa-2,4-dien-1-yl)penta-1,3-dien-1-amine.

Molecular Properties

• Compound Name: (1E,3Z)-1-[7-[5-[2-[6-[4-[8-[6-[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-methyl-2,3-dihydropyridin-6-yl]-2-pyridinyl]-3-methyl-6,7-dihydropyrido[4,3-b]indol-5-yl]-6H-1,3-oxazin-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]-3-methylpyrido[4,3-b]indol-8-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]-N,N-dimethyl-2-(6-methylcyclohexa-2,4-dien-1-yl)penta-1,3-dien-1-amine
• PubChem CID: 144696745
• Molecular Formula: C79H68N10O2
• Molecular Weight: 1189.48 g/mol
• Exact Mass: 1188.55
• IUPAC Name: (1E,3Z)-1-[7-[5-[2-[6-[4-[8-[6-[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-methyl-2,3-dihydropyridin-6-yl]-2-pyridinyl]-3-methyl-6,7-dihydropyrido[4,3-b]indol-5-yl]-6H-1,3-oxazin-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]-3-methylpyrido[4,3-b]indol-8-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]-N,N-dimethyl-2-(6-methylcyclohexa-2,4-dien-1-yl)penta-1,3-dien-1-amine
• SMILES: C/C=C\C(=C(\C1=C=CC=CC(c2ccc3c(c2)c2cnc(C)cc2n3-c2coc(-c3ccc4cc(C5=NC(n6c7c(c8cnc(C)cc86)C=C(c6cccc(C8=NC(C)CC=C8C8=CC9CC9C=C8)n6)CC7)=CCO5)ccc4c3)n2)=N1)N(C)C)C1C=CC=CC1C
• InChI: InChI=1S/C79H68N10O2/c1-8-14-61(59-16-10-9-15-46(59)2)77(87(6)7)69-18-12-11-17-66(84-69)54-29-32-71-63(41-54)65-44-81-49(5)36-73(65)89(71)75-45-91-79(86-75)57-27-24-50-37-56(26-23-51(50)38-57)78-85-74(33-34-90-78)88-70-31-28-55(42-62(70)64-43-80-48(4)35-72(64)88)67-19-13-20-68(83-67)76-60(30-21-47(3)82-76)53-25-22-52-39-58(52)40-53/h8-17,19-20,22-27,29-30,32-33,35-38,40-47,52,58-59H,21,28,31,34,39H2,1-7H3/b14-8-,77-61+
• InChIKey: DXMFMVUTPUIVDS-IBQLTNIMSA-N
• XLogP: 16.92
• TPSA: 124.11 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1189.48
LogP ≤ 5	16.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-1-[7-[5-[2-[6-[4-[8-[6-[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-methyl-2,3-dihydropyridin-6-yl]-2-pyridinyl]-3-methyl-6,7-dihydropyrido[4,3-b]indol-5-yl]-6H-1,3-oxazin-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]-3-methylpyrido[4,3-b]indol-8-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]-N,N-dimethyl-2-(6-methylcyclohexa-2,4-dien-1-yl)penta-1,3-dien-1-amine?

The IUPAC name of (1E,3Z)-1-[7-[5-[2-[6-[4-[8-[6-[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-methyl-2,3-dihydropyridin-6-yl]-2-pyridinyl]-3-methyl-6,7-dihydropyrido[4,3-b]indol-5-yl]-6H-1,3-oxazin-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]-3-methylpyrido[4,3-b]indol-8-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]-N,N-dimethyl-2-(6-methylcyclohexa-2,4-dien-1-yl)penta-1,3-dien-1-amine (CID 144696745) is (1E,3Z)-1-[7-[5-[2-[6-[4-[8-[6-[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-methyl-2,3-dihydropyridin-6-yl]-2-pyridinyl]-3-methyl-6,7-dihydropyrido[4,3-b]indol-5-yl]-6H-1,3-oxazin-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]-3-methylpyrido[4,3-b]indol-8-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]-N,N-dimethyl-2-(6-methylcyclohexa-2,4-dien-1-yl)penta-1,3-dien-1-amine.

What is the SMILES notation for (1E,3Z)-1-[7-[5-[2-[6-[4-[8-[6-[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-methyl-2,3-dihydropyridin-6-yl]-2-pyridinyl]-3-methyl-6,7-dihydropyrido[4,3-b]indol-5-yl]-6H-1,3-oxazin-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]-3-methylpyrido[4,3-b]indol-8-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]-N,N-dimethyl-2-(6-methylcyclohexa-2,4-dien-1-yl)penta-1,3-dien-1-amine?

The canonical SMILES for (1E,3Z)-1-[7-[5-[2-[6-[4-[8-[6-[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-methyl-2,3-dihydropyridin-6-yl]-2-pyridinyl]-3-methyl-6,7-dihydropyrido[4,3-b]indol-5-yl]-6H-1,3-oxazin-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]-3-methylpyrido[4,3-b]indol-8-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]-N,N-dimethyl-2-(6-methylcyclohexa-2,4-dien-1-yl)penta-1,3-dien-1-amine is C/C=C\C(=C(\C1=C=CC=CC(c2ccc3c(c2)c2cnc(C)cc2n3-c2coc(-c3ccc4cc(C5=NC(n6c7c(c8cnc(C)cc86)C=C(c6cccc(C8=NC(C)CC=C8C8=CC9CC9C=C8)n6)CC7)=CCO5)ccc4c3)n2)=N1)N(C)C)C1C=CC=CC1C.

What is the InChIKey of (1E,3Z)-1-[7-[5-[2-[6-[4-[8-[6-[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-methyl-2,3-dihydropyridin-6-yl]-2-pyridinyl]-3-methyl-6,7-dihydropyrido[4,3-b]indol-5-yl]-6H-1,3-oxazin-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]-3-methylpyrido[4,3-b]indol-8-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]-N,N-dimethyl-2-(6-methylcyclohexa-2,4-dien-1-yl)penta-1,3-dien-1-amine?

The InChIKey is DXMFMVUTPUIVDS-IBQLTNIMSA-N. The full InChI is InChI=1S/C79H68N10O2/c1-8-14-61(59-16-10-9-15-46(59)2)77(87(6)7)69-18-12-11-17-66(84-69)54-29-32-71-63(41-54)65-44-81-49(5)36-73(65)89(71)75-45-91-79(86-75)57-27-24-50-37-56(26-23-51(50)38-57)78-85-74(33-34-90-78)88-70-31-28-55(42-62(70)64-43-80-48(4)35-72(64)88)67-19-13-20-68(83-67)76-60(30-21-47(3)82-76)53-25-22-52-39-58(52)40-53/h8-17,19-20,22-27,29-30,32-33,35-38,40-47,52,58-59H,21,28,31,34,39H2,1-7H3/b14-8-,77-61+.

What are the key properties of (1E,3Z)-1-[7-[5-[2-[6-[4-[8-[6-[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-methyl-2,3-dihydropyridin-6-yl]-2-pyridinyl]-3-methyl-6,7-dihydropyrido[4,3-b]indol-5-yl]-6H-1,3-oxazin-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]-3-methylpyrido[4,3-b]indol-8-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]-N,N-dimethyl-2-(6-methylcyclohexa-2,4-dien-1-yl)penta-1,3-dien-1-amine?

(1E,3Z)-1-[7-[5-[2-[6-[4-[8-[6-[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-methyl-2,3-dihydropyridin-6-yl]-2-pyridinyl]-3-methyl-6,7-dihydropyrido[4,3-b]indol-5-yl]-6H-1,3-oxazin-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]-3-methylpyrido[4,3-b]indol-8-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]-N,N-dimethyl-2-(6-methylcyclohexa-2,4-dien-1-yl)penta-1,3-dien-1-amine has a molecular weight of 1189.48 g/mol, XLogP of 16.92, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,3Z)-1-[7-[5-[2-[6-[4-[8-[6-[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-methyl-2,3-dihydropyridin-6-yl]-2-pyridinyl]-3-methyl-6,7-dihydropyrido[4,3-b]indol-5-yl]-6H-1,3-oxazin-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]-3-methylpyrido[4,3-b]indol-8-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]-N,N-dimethyl-2-(6-methylcyclohexa-2,4-dien-1-yl)penta-1,3-dien-1-amine is sourced from PubChem (CID 144696745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).