2-(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl)-2-methylpropanenitrile

C30H27N3 — CID 170231112

IUPAC2-(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl)-2-methylpropanenitrile
SMILESCc1cc(C(C)(C)C)c2c(c1)c1nccc3cc(C(C)(C)C#N)c4c5ccccc5n2c4c31
InChIInChI=1S/C30H27N3/c1-17-13-20-26-24-18(11-12-32-26)15-21(30(5,6)16-31)25-19-9-7-8-10-23(19)33(28(24)25)27(20)22(14-17)29(2,3)4/h7-15H,1-6H3
InChIKeySEPSQMIGTFSVEU-UHFFFAOYSA-N
MW429.57 g/mol
LogP7.79
Rot. Bonds1

About 2-(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl)-2-methylpropanenitrile

2-(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl)-2-methylpropanenitrile (PubChem CID 170231112) has the molecular formula C30H27N3 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl)-2-methylpropanenitrile
PubChem CID170231112
Molecular FormulaC30H27N3
Molecular Weight429.57 g/mol
Exact Mass429.22
IUPAC Name2-(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl)-2-methylpropanenitrile
SMILESCc1cc(C(C)(C)C)c2c(c1)c1nccc3cc(C(C)(C)C#N)c4c5ccccc5n2c4c31
InChIInChI=1S/C30H27N3/c1-17-13-20-26-24-18(11-12-32-26)15-21(30(5,6)16-31)25-19-9-7-8-10-23(19)33(28(24)25)27(20)22(14-17)29(2,3)4/h7-15H,1-6H3
InChIKeySEPSQMIGTFSVEU-UHFFFAOYSA-N
XLogP7.79
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.57
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl)-2-methylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl)-2-methylpropanenitrile?
The IUPAC name of 2-(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl)-2-methylpropanenitrile (CID 170231112) is 2-(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl)-2-methylpropanenitrile?
The canonical SMILES for 2-(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl)-2-methylpropanenitrile is Cc1cc(C(C)(C)C)c2c(c1)c1nccc3cc(C(C)(C)C#N)c4c5ccccc5n2c4c31.
What is the InChIKey of 2-(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl)-2-methylpropanenitrile?
The InChIKey is SEPSQMIGTFSVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3/c1-17-13-20-26-24-18(11-12-32-26)15-21(30(5,6)16-31)25-19-9-7-8-10-23(19)33(28(24)25)27(20)22(14-17)29(2,3)4/h7-15H,1-6H3.
What are the key properties of 2-(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl)-2-methylpropanenitrile?
2-(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl)-2-methylpropanenitrile has a molecular weight of 429.57 g/mol, XLogP of 7.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl)-2-methylpropanenitrile is sourced from PubChem (CID 170231112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).