2-[4-[(4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl)methyl]phenyl]benzonitrile

C35H32N2O4 — CID 46838939

IUPAC2-[4-[(4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl)methyl]phenyl]benzonitrile
SMILESCOc1cc2c(Cc3ccc(-c4ccccc4C#N)cc3)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C
InChIInChI=1S/C35H32N2O4/c1-37-15-14-23-17-31(40-4)35(41-5)33-27-19-30(39-3)29(38-2)18-26(27)28(34(37)32(23)33)16-21-10-12-22(13-11-21)25-9-7-6-8-24(25)20-36/h6-13,17-19H,14-16H2,1-5H3
InChIKeySJLYDSOJPVGCQU-UHFFFAOYSA-N
MW544.65 g/mol
LogP7.15
Rot. Bonds7

About 2-[4-[(4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl)methyl]phenyl]benzonitrile

2-[4-[(4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl)methyl]phenyl]benzonitrile (PubChem CID 46838939) has the molecular formula C35H32N2O4 and a molecular weight of 544.65 g/mol. Its IUPAC name is 2-[4-[(4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl)methyl]phenyl]benzonitrile
PubChem CID46838939
Molecular FormulaC35H32N2O4
Molecular Weight544.65 g/mol
Exact Mass544.24
IUPAC Name2-[4-[(4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl)methyl]phenyl]benzonitrile
SMILESCOc1cc2c(Cc3ccc(-c4ccccc4C#N)cc3)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C
InChIInChI=1S/C35H32N2O4/c1-37-15-14-23-17-31(40-4)35(41-5)33-27-19-30(39-3)29(38-2)18-26(27)28(34(37)32(23)33)16-21-10-12-22(13-11-21)25-9-7-6-8-24(25)20-36/h6-13,17-19H,14-16H2,1-5H3
InChIKeySJLYDSOJPVGCQU-UHFFFAOYSA-N
XLogP7.15
TPSA63.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[(4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl)methyl]phenyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl)methyl]phenyl]benzonitrile (CID 46838939) is 2-[4-[(4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl)methyl]phenyl]benzonitrile is COc1cc2c(Cc3ccc(-c4ccccc4C#N)cc3)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C.
What is the InChIKey of 2-[4-[(4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl)methyl]phenyl]benzonitrile?
The InChIKey is SJLYDSOJPVGCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O4/c1-37-15-14-23-17-31(40-4)35(41-5)33-27-19-30(39-3)29(38-2)18-26(27)28(34(37)32(23)33)16-21-10-12-22(13-11-21)25-9-7-6-8-24(25)20-36/h6-13,17-19H,14-16H2,1-5H3.
What are the key properties of 2-[4-[(4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl)methyl]phenyl]benzonitrile?
2-[4-[(4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl)methyl]phenyl]benzonitrile has a molecular weight of 544.65 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 46838939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).