10-(2-methoxyethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene

C28H30N8O3 — CID 166005898

IUPAC10-(2-methoxyethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene
SMILESCOCCOc1cc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(OC)nc3)nc2)c2c3cn[nH]c3nn2c1
InChIInChI=1S/C28H30N8O3/c1-37-7-8-39-22-10-23(27-24-13-31-32-28(24)33-36(27)17-22)19-4-5-25(29-12-19)34-15-20-9-21(16-34)35(20)14-18-3-6-26(38-2)30-11-18/h3-6,10-13,17,20-21H,7-9,14-16H2,1-2H3,(H,32,33)
InChIKeyKOMFRAZVUVLOGV-UHFFFAOYSA-N
MW526.60 g/mol
LogP3.16
Rot. Bonds9

About 10-(2-methoxyethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene

10-(2-methoxyethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene (PubChem CID 166005898) has the molecular formula C28H30N8O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is 10-(2-methoxyethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene.

Molecular Properties

Compound Name10-(2-methoxyethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene
PubChem CID166005898
Molecular FormulaC28H30N8O3
Molecular Weight526.60 g/mol
Exact Mass526.24
IUPAC Name10-(2-methoxyethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene
SMILESCOCCOc1cc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(OC)nc3)nc2)c2c3cn[nH]c3nn2c1
InChIInChI=1S/C28H30N8O3/c1-37-7-8-39-22-10-23(27-24-13-31-32-28(24)33-36(27)17-22)19-4-5-25(29-12-19)34-15-20-9-21(16-34)35(20)14-18-3-6-26(38-2)30-11-18/h3-6,10-13,17,20-21H,7-9,14-16H2,1-2H3,(H,32,33)
InChIKeyKOMFRAZVUVLOGV-UHFFFAOYSA-N
XLogP3.16
TPSA105.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 10-(2-methoxyethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2-methoxyethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene?
The IUPAC name of 10-(2-methoxyethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene (CID 166005898) is 10-(2-methoxyethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene.
What is the SMILES notation for 10-(2-methoxyethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene?
The canonical SMILES for 10-(2-methoxyethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene is COCCOc1cc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(OC)nc3)nc2)c2c3cn[nH]c3nn2c1.
What is the InChIKey of 10-(2-methoxyethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene?
The InChIKey is KOMFRAZVUVLOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O3/c1-37-7-8-39-22-10-23(27-24-13-31-32-28(24)33-36(27)17-22)19-4-5-25(29-12-19)34-15-20-9-21(16-34)35(20)14-18-3-6-26(38-2)30-11-18/h3-6,10-13,17,20-21H,7-9,14-16H2,1-2H3,(H,32,33).
What are the key properties of 10-(2-methoxyethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene?
10-(2-methoxyethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene has a molecular weight of 526.60 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-methoxyethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene is sourced from PubChem (CID 166005898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).