2-[[2-(2,6-dimethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]-naphthalen-1-ylamino]acetonitrile

C30H29N3O — CID 25192768

IUPAC2-[[2-(2,6-dimethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]-naphthalen-1-ylamino]acetonitrile
SMILESCOc1cc(-c2c(C)cccc2C)nc2c1C(N(CC#N)c1cccc3ccccc13)CCC2
InChIInChI=1S/C30H29N3O/c1-20-9-6-10-21(2)29(20)25-19-28(34-3)30-24(32-25)14-8-16-27(30)33(18-17-31)26-15-7-12-22-11-4-5-13-23(22)26/h4-7,9-13,15,19,27H,8,14,16,18H2,1-3H3
InChIKeyYEBVIJJPAADJTP-UHFFFAOYSA-N
MW447.58 g/mol
LogP6.93
Rot. Bonds5

About 2-[[2-(2,6-dimethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]-naphthalen-1-ylamino]acetonitrile

2-[[2-(2,6-dimethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]-naphthalen-1-ylamino]acetonitrile (PubChem CID 25192768) has the molecular formula C30H29N3O and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-[[2-(2,6-dimethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]-naphthalen-1-ylamino]acetonitrile.

Molecular Properties

Compound Name2-[[2-(2,6-dimethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]-naphthalen-1-ylamino]acetonitrile
PubChem CID25192768
Molecular FormulaC30H29N3O
Molecular Weight447.58 g/mol
Exact Mass447.23
IUPAC Name2-[[2-(2,6-dimethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]-naphthalen-1-ylamino]acetonitrile
SMILESCOc1cc(-c2c(C)cccc2C)nc2c1C(N(CC#N)c1cccc3ccccc13)CCC2
InChIInChI=1S/C30H29N3O/c1-20-9-6-10-21(2)29(20)25-19-28(34-3)30-24(32-25)14-8-16-27(30)33(18-17-31)26-15-7-12-22-11-4-5-13-23(22)26/h4-7,9-13,15,19,27H,8,14,16,18H2,1-3H3
InChIKeyYEBVIJJPAADJTP-UHFFFAOYSA-N
XLogP6.93
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-dimethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]-naphthalen-1-ylamino]acetonitrile?
The IUPAC name of 2-[[2-(2,6-dimethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]-naphthalen-1-ylamino]acetonitrile (CID 25192768) is 2-[[2-(2,6-dimethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]-naphthalen-1-ylamino]acetonitrile.
What is the SMILES notation for 2-[[2-(2,6-dimethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]-naphthalen-1-ylamino]acetonitrile?
The canonical SMILES for 2-[[2-(2,6-dimethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]-naphthalen-1-ylamino]acetonitrile is COc1cc(-c2c(C)cccc2C)nc2c1C(N(CC#N)c1cccc3ccccc13)CCC2.
What is the InChIKey of 2-[[2-(2,6-dimethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]-naphthalen-1-ylamino]acetonitrile?
The InChIKey is YEBVIJJPAADJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O/c1-20-9-6-10-21(2)29(20)25-19-28(34-3)30-24(32-25)14-8-16-27(30)33(18-17-31)26-15-7-12-22-11-4-5-13-23(22)26/h4-7,9-13,15,19,27H,8,14,16,18H2,1-3H3.
What are the key properties of 2-[[2-(2,6-dimethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]-naphthalen-1-ylamino]acetonitrile?
2-[[2-(2,6-dimethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]-naphthalen-1-ylamino]acetonitrile has a molecular weight of 447.58 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-dimethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]-naphthalen-1-ylamino]acetonitrile is sourced from PubChem (CID 25192768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).