3-(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)-2,2-dimethylpropanenitrile

C31H29N3 — CID 170231105

IUPAC3-(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)-2,2-dimethylpropanenitrile
SMILESCc1cc(C(C)(C)C)c2c(c1)c1nccc3cc(CC(C)(C)C#N)c4c5ccccc5n2c4c31
InChIInChI=1S/C31H29N3/c1-18-13-22-27-26-19(11-12-33-27)15-20(16-31(5,6)17-32)25-21-9-7-8-10-24(21)34(29(25)26)28(22)23(14-18)30(2,3)4/h7-15H,16H2,1-6H3
InChIKeyQEPOYXZEEPLVMQ-UHFFFAOYSA-N
MW443.59 g/mol
LogP8.08
Rot. Bonds2

About 3-(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)-2,2-dimethylpropanenitrile

3-(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)-2,2-dimethylpropanenitrile (PubChem CID 170231105) has the molecular formula C31H29N3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 3-(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)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(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)-2,2-dimethylpropanenitrile
PubChem CID170231105
Molecular FormulaC31H29N3
Molecular Weight443.59 g/mol
Exact Mass443.24
IUPAC Name3-(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)-2,2-dimethylpropanenitrile
SMILESCc1cc(C(C)(C)C)c2c(c1)c1nccc3cc(CC(C)(C)C#N)c4c5ccccc5n2c4c31
InChIInChI=1S/C31H29N3/c1-18-13-22-27-26-19(11-12-33-27)15-20(16-31(5,6)17-32)25-21-9-7-8-10-24(21)34(29(25)26)28(22)23(14-18)30(2,3)4/h7-15H,16H2,1-6H3
InChIKeyQEPOYXZEEPLVMQ-UHFFFAOYSA-N
XLogP8.08
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 58.08
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(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)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(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)-2,2-dimethylpropanenitrile (CID 170231105) is 3-(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)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(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)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(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)-2,2-dimethylpropanenitrile is Cc1cc(C(C)(C)C)c2c(c1)c1nccc3cc(CC(C)(C)C#N)c4c5ccccc5n2c4c31.
What is the InChIKey of 3-(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)-2,2-dimethylpropanenitrile?
The InChIKey is QEPOYXZEEPLVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3/c1-18-13-22-27-26-19(11-12-33-27)15-20(16-31(5,6)17-32)25-21-9-7-8-10-24(21)34(29(25)26)28(22)23(14-18)30(2,3)4/h7-15H,16H2,1-6H3.
What are the key properties of 3-(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)-2,2-dimethylpropanenitrile?
3-(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)-2,2-dimethylpropanenitrile has a molecular weight of 443.59 g/mol, XLogP of 8.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(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)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 170231105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).