4-[4-(3,4-dimethoxyphenoxy)-4-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]butyl]benzonitrile

C33H45N3O4 — CID 70147615

IUPAC4-[4-(3,4-dimethoxyphenoxy)-4-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]butyl]benzonitrile
SMILESCOc1ccc(OC(CCCc2ccc(C#N)cc2)N2CC3CCC(C2)C3N(C)CC(=O)C(C)(C)C)cc1OC
InChIInChI=1S/C33H45N3O4/c1-33(2,3)30(37)22-35(4)32-25-14-15-26(32)21-36(20-25)31(9-7-8-23-10-12-24(19-34)13-11-23)40-27-16-17-28(38-5)29(18-27)39-6/h10-13,16-18,25-26,31-32H,7-9,14-15,20-22H2,1-6H3
InChIKeyCSNPRZGLYWYNSC-UHFFFAOYSA-N
MW547.74 g/mol
LogP5.56
Rot. Bonds12

About 4-[4-(3,4-dimethoxyphenoxy)-4-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]butyl]benzonitrile

4-[4-(3,4-dimethoxyphenoxy)-4-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]butyl]benzonitrile (PubChem CID 70147615) has the molecular formula C33H45N3O4 and a molecular weight of 547.74 g/mol. Its IUPAC name is 4-[4-(3,4-dimethoxyphenoxy)-4-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]butyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3,4-dimethoxyphenoxy)-4-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]butyl]benzonitrile
PubChem CID70147615
Molecular FormulaC33H45N3O4
Molecular Weight547.74 g/mol
Exact Mass547.34
IUPAC Name4-[4-(3,4-dimethoxyphenoxy)-4-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]butyl]benzonitrile
SMILESCOc1ccc(OC(CCCc2ccc(C#N)cc2)N2CC3CCC(C2)C3N(C)CC(=O)C(C)(C)C)cc1OC
InChIInChI=1S/C33H45N3O4/c1-33(2,3)30(37)22-35(4)32-25-14-15-26(32)21-36(20-25)31(9-7-8-23-10-12-24(19-34)13-11-23)40-27-16-17-28(38-5)29(18-27)39-6/h10-13,16-18,25-26,31-32H,7-9,14-15,20-22H2,1-6H3
InChIKeyCSNPRZGLYWYNSC-UHFFFAOYSA-N
XLogP5.56
TPSA75.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.74
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dimethoxyphenoxy)-4-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]butyl]benzonitrile?
The IUPAC name of 4-[4-(3,4-dimethoxyphenoxy)-4-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]butyl]benzonitrile (CID 70147615) is 4-[4-(3,4-dimethoxyphenoxy)-4-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]butyl]benzonitrile.
What is the SMILES notation for 4-[4-(3,4-dimethoxyphenoxy)-4-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]butyl]benzonitrile?
The canonical SMILES for 4-[4-(3,4-dimethoxyphenoxy)-4-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]butyl]benzonitrile is COc1ccc(OC(CCCc2ccc(C#N)cc2)N2CC3CCC(C2)C3N(C)CC(=O)C(C)(C)C)cc1OC.
What is the InChIKey of 4-[4-(3,4-dimethoxyphenoxy)-4-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]butyl]benzonitrile?
The InChIKey is CSNPRZGLYWYNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O4/c1-33(2,3)30(37)22-35(4)32-25-14-15-26(32)21-36(20-25)31(9-7-8-23-10-12-24(19-34)13-11-23)40-27-16-17-28(38-5)29(18-27)39-6/h10-13,16-18,25-26,31-32H,7-9,14-15,20-22H2,1-6H3.
What are the key properties of 4-[4-(3,4-dimethoxyphenoxy)-4-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]butyl]benzonitrile?
4-[4-(3,4-dimethoxyphenoxy)-4-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]butyl]benzonitrile has a molecular weight of 547.74 g/mol, XLogP of 5.56, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dimethoxyphenoxy)-4-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]butyl]benzonitrile is sourced from PubChem (CID 70147615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).