16-[6-[4-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one

C58H32N6O2 — CID 123148153

IUPAC16-[6-[4-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one
SMILESO=c1c2cc(-c3ccc(-c4cc(-c5ccc6c7ccccc7c(=O)n7c8ccccc8c5c67)cc(-c5ccccn5)n4)nc3)ccc2c2nccc3c4cc(-c5ccccc5)ccc4n1c32
InChIInChI=1S/C58H32N6O2/c65-57-43-13-5-4-12-39(43)41-22-21-38(53-44-14-6-7-16-51(44)63(57)55(41)53)37-30-49(47-15-8-9-26-59-47)62-50(31-37)48-23-18-36(32-61-48)35-17-20-40-46(29-35)58(66)64-52-24-19-34(33-10-2-1-3-11-33)28-45(52)42-25-27-60-54(40)56(42)64/h1-32H
InChIKeyPLJCIVZFKNQLHJ-UHFFFAOYSA-N
MW844.93 g/mol
LogP12.62
Rot. Bonds5

About 16-[6-[4-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one

16-[6-[4-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one (PubChem CID 123148153) has the molecular formula C58H32N6O2 and a molecular weight of 844.93 g/mol. Its IUPAC name is 16-[6-[4-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one.

Molecular Properties

Compound Name16-[6-[4-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one
PubChem CID123148153
Molecular FormulaC58H32N6O2
Molecular Weight844.93 g/mol
Exact Mass844.26
IUPAC Name16-[6-[4-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one
SMILESO=c1c2cc(-c3ccc(-c4cc(-c5ccc6c7ccccc7c(=O)n7c8ccccc8c5c67)cc(-c5ccccn5)n4)nc3)ccc2c2nccc3c4cc(-c5ccccc5)ccc4n1c32
InChIInChI=1S/C58H32N6O2/c65-57-43-13-5-4-12-39(43)41-22-21-38(53-44-14-6-7-16-51(44)63(57)55(41)53)37-30-49(47-15-8-9-26-59-47)62-50(31-37)48-23-18-36(32-61-48)35-17-20-40-46(29-35)58(66)64-52-24-19-34(33-10-2-1-3-11-33)28-45(52)42-25-27-60-54(40)56(42)64/h1-32H
InChIKeyPLJCIVZFKNQLHJ-UHFFFAOYSA-N
XLogP12.62
TPSA94.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.93
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-[6-[4-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[6-[4-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one?
The IUPAC name of 16-[6-[4-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one (CID 123148153) is 16-[6-[4-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one.
What is the SMILES notation for 16-[6-[4-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one?
The canonical SMILES for 16-[6-[4-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one is O=c1c2cc(-c3ccc(-c4cc(-c5ccc6c7ccccc7c(=O)n7c8ccccc8c5c67)cc(-c5ccccn5)n4)nc3)ccc2c2nccc3c4cc(-c5ccccc5)ccc4n1c32.
What is the InChIKey of 16-[6-[4-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one?
The InChIKey is PLJCIVZFKNQLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H32N6O2/c65-57-43-13-5-4-12-39(43)41-22-21-38(53-44-14-6-7-16-51(44)63(57)55(41)53)37-30-49(47-15-8-9-26-59-47)62-50(31-37)48-23-18-36(32-61-48)35-17-20-40-46(29-35)58(66)64-52-24-19-34(33-10-2-1-3-11-33)28-45(52)42-25-27-60-54(40)56(42)64/h1-32H.
What are the key properties of 16-[6-[4-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one?
16-[6-[4-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one has a molecular weight of 844.93 g/mol, XLogP of 12.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[6-[4-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one is sourced from PubChem (CID 123148153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).