17-tert-butyl-3,5-dimethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene

C27H24N2 — CID 170231492

IUPAC17-tert-butyl-3,5-dimethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene
SMILESCc1cc(C)c2c(c1)c1nccc3ccc4c5c(C(C)(C)C)cccc5n2c4c31
InChIInChI=1S/C27H24N2/c1-15-13-16(2)25-19(14-15)24-22-17(11-12-28-24)9-10-18-23-20(27(3,4)5)7-6-8-21(23)29(25)26(18)22/h6-14H,1-5H3
InChIKeyUSWNVBYGAQBDOM-UHFFFAOYSA-N
MW376.50 g/mol
LogP7.30
Rot. Bonds

About 17-tert-butyl-3,5-dimethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene

17-tert-butyl-3,5-dimethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene (PubChem CID 170231492) has the molecular formula C27H24N2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 17-tert-butyl-3,5-dimethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene.

Molecular Properties

Compound Name17-tert-butyl-3,5-dimethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene
PubChem CID170231492
Molecular FormulaC27H24N2
Molecular Weight376.50 g/mol
Exact Mass376.19
IUPAC Name17-tert-butyl-3,5-dimethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene
SMILESCc1cc(C)c2c(c1)c1nccc3ccc4c5c(C(C)(C)C)cccc5n2c4c31
InChIInChI=1S/C27H24N2/c1-15-13-16(2)25-19(14-15)24-22-17(11-12-28-24)9-10-18-23-20(27(3,4)5)7-6-8-21(23)29(25)26(18)22/h6-14H,1-5H3
InChIKeyUSWNVBYGAQBDOM-UHFFFAOYSA-N
XLogP7.30
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-tert-butyl-3,5-dimethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene with MolForge

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Related Compounds

6-tert-butyl-24-propan-2-yl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170232972
6,20,24-tris(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
CID 170233162
(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) thiohypoiodite
CID 170231087
18-tert-butyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaene
CID 169015236
24-(2-methylpropyl)-6-(trifluoromethyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170233039
[20,24-bis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-6-yl]phosphane
CID 170233170
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
4,6-dimethyl-10-phenyl-8,9,17-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene
CID 170236552
3,5,20-trimethyl-14-phenyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene
CID 170231475
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
20,24-dimethyl-4-phenyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
CID 170233692
3-tert-butyl-5-methyl-14-[2,4,6-tri(propan-2-yl)phenyl]-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-undecaene
CID 170231122

Frequently Asked Questions

What is the IUPAC name of 17-tert-butyl-3,5-dimethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene?
The IUPAC name of 17-tert-butyl-3,5-dimethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene (CID 170231492) is 17-tert-butyl-3,5-dimethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene.
What is the SMILES notation for 17-tert-butyl-3,5-dimethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene?
The canonical SMILES for 17-tert-butyl-3,5-dimethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene is Cc1cc(C)c2c(c1)c1nccc3ccc4c5c(C(C)(C)C)cccc5n2c4c31.
What is the InChIKey of 17-tert-butyl-3,5-dimethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene?
The InChIKey is USWNVBYGAQBDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2/c1-15-13-16(2)25-19(14-15)24-22-17(11-12-28-24)9-10-18-23-20(27(3,4)5)7-6-8-21(23)29(25)26(18)22/h6-14H,1-5H3.
What are the key properties of 17-tert-butyl-3,5-dimethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene?
17-tert-butyl-3,5-dimethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene has a molecular weight of 376.50 g/mol, XLogP of 7.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-tert-butyl-3,5-dimethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene is sourced from PubChem (CID 170231492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).