10-cycloheptyl-4-[(3,4-dimethoxyphenyl)methyl]-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C25H31N5O2 — CID 20898531

IUPAC10-cycloheptyl-4-[(3,4-dimethoxyphenyl)methyl]-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(Cc2nc3c4c(C)c(C)n(C5CCCCCC5)c4ncn3n2)cc1OC
InChIInChI=1S/C25H31N5O2/c1-16-17(2)30(19-9-7-5-6-8-10-19)24-23(16)25-27-22(28-29(25)15-26-24)14-18-11-12-20(31-3)21(13-18)32-4/h11-13,15,19H,5-10,14H2,1-4H3
InChIKeyQKDZIVLMHRTGQT-UHFFFAOYSA-N
MW433.56 g/mol
LogP5.20
Rot. Bonds5

About 10-cycloheptyl-4-[(3,4-dimethoxyphenyl)methyl]-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

10-cycloheptyl-4-[(3,4-dimethoxyphenyl)methyl]-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 20898531) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 10-cycloheptyl-4-[(3,4-dimethoxyphenyl)methyl]-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name10-cycloheptyl-4-[(3,4-dimethoxyphenyl)methyl]-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID20898531
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name10-cycloheptyl-4-[(3,4-dimethoxyphenyl)methyl]-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(Cc2nc3c4c(C)c(C)n(C5CCCCCC5)c4ncn3n2)cc1OC
InChIInChI=1S/C25H31N5O2/c1-16-17(2)30(19-9-7-5-6-8-10-19)24-23(16)25-27-22(28-29(25)15-26-24)14-18-11-12-20(31-3)21(13-18)32-4/h11-13,15,19H,5-10,14H2,1-4H3
InChIKeyQKDZIVLMHRTGQT-UHFFFAOYSA-N
XLogP5.20
TPSA66.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 10-cycloheptyl-4-[(3,4-dimethoxyphenyl)methyl]-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-cycloheptyl-4-[(3,4-dimethoxyphenyl)methyl]-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 10-cycloheptyl-4-[(3,4-dimethoxyphenyl)methyl]-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 20898531) is 10-cycloheptyl-4-[(3,4-dimethoxyphenyl)methyl]-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 10-cycloheptyl-4-[(3,4-dimethoxyphenyl)methyl]-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 10-cycloheptyl-4-[(3,4-dimethoxyphenyl)methyl]-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is COc1ccc(Cc2nc3c4c(C)c(C)n(C5CCCCCC5)c4ncn3n2)cc1OC.
What is the InChIKey of 10-cycloheptyl-4-[(3,4-dimethoxyphenyl)methyl]-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is QKDZIVLMHRTGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-16-17(2)30(19-9-7-5-6-8-10-19)24-23(16)25-27-22(28-29(25)15-26-24)14-18-11-12-20(31-3)21(13-18)32-4/h11-13,15,19H,5-10,14H2,1-4H3.
What are the key properties of 10-cycloheptyl-4-[(3,4-dimethoxyphenyl)methyl]-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
10-cycloheptyl-4-[(3,4-dimethoxyphenyl)methyl]-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 433.56 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-cycloheptyl-4-[(3,4-dimethoxyphenyl)methyl]-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 20898531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).