14-(2,2-dimethylpropyl)-3,5-dimethyl-1,9,11-triazahexacyclo[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

C27H25N3 — CID 170231692

IUPAC14-(2,2-dimethylpropyl)-3,5-dimethyl-1,9,11-triazahexacyclo[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)c1ncnc3cc(CC(C)(C)C)c4c5ccccc5n2c4c31
InChIInChI=1S/C27H25N3/c1-15-10-16(2)25-19(11-15)24-23-20(28-14-29-24)12-17(13-27(3,4)5)22-18-8-6-7-9-21(18)30(25)26(22)23/h6-12,14H,13H2,1-5H3
InChIKeyXNMCXJHPPOLZFH-UHFFFAOYSA-N
MW391.52 g/mol
LogP6.99
Rot. Bonds1

About 14-(2,2-dimethylpropyl)-3,5-dimethyl-1,9,11-triazahexacyclo[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

14-(2,2-dimethylpropyl)-3,5-dimethyl-1,9,11-triazahexacyclo[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 170231692) has the molecular formula C27H25N3 and a molecular weight of 391.52 g/mol. Its IUPAC name is 14-(2,2-dimethylpropyl)-3,5-dimethyl-1,9,11-triazahexacyclo[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 Name14-(2,2-dimethylpropyl)-3,5-dimethyl-1,9,11-triazahexacyclo[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 CID170231692
Molecular FormulaC27H25N3
Molecular Weight391.52 g/mol
Exact Mass391.20
IUPAC Name14-(2,2-dimethylpropyl)-3,5-dimethyl-1,9,11-triazahexacyclo[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)c1ncnc3cc(CC(C)(C)C)c4c5ccccc5n2c4c31
InChIInChI=1S/C27H25N3/c1-15-10-16(2)25-19(11-15)24-23-20(28-14-29-24)12-17(13-27(3,4)5)22-18-8-6-7-9-21(18)30(25)26(22)23/h6-12,14H,13H2,1-5H3
InChIKeyXNMCXJHPPOLZFH-UHFFFAOYSA-N
XLogP6.99
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.52
LogP ≤ 56.99
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 14-(2,2-dimethylpropyl)-3,5-dimethyl-1,9,11-triazahexacyclo[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

9-(2,2-dimethylpropyl)-20-fluoro-1,12,14-triazaheptacyclo[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 176812263
9,20-bis(2,2-dimethylpropyl)-24-methyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene
CID 170232867
9-(2,2-dimethylpropyl)-N,N-dimethyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine
CID 170232479
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
9,20,24-tris(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene
CID 170232699
20-tert-butyl-9,24-bis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene
CID 170232753
[14-(2,2-dimethylpropyl)-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[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-undecaen-11-yl]-trimethylsilane
CID 169015461
14,17,24-trimethyl-9-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,12-diaza-14-azoniaheptacyclo[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 169015488
(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
9-(2,2-dimethylpropyl)-15,16,18-trimethyl-13-methylidene-11-[(Z)-1-phenylprop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 170229984
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
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

Frequently Asked Questions

What is the IUPAC name of 14-(2,2-dimethylpropyl)-3,5-dimethyl-1,9,11-triazahexacyclo[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 14-(2,2-dimethylpropyl)-3,5-dimethyl-1,9,11-triazahexacyclo[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 170231692) is 14-(2,2-dimethylpropyl)-3,5-dimethyl-1,9,11-triazahexacyclo[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 14-(2,2-dimethylpropyl)-3,5-dimethyl-1,9,11-triazahexacyclo[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 14-(2,2-dimethylpropyl)-3,5-dimethyl-1,9,11-triazahexacyclo[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)c1ncnc3cc(CC(C)(C)C)c4c5ccccc5n2c4c31.
What is the InChIKey of 14-(2,2-dimethylpropyl)-3,5-dimethyl-1,9,11-triazahexacyclo[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 XNMCXJHPPOLZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3/c1-15-10-16(2)25-19(11-15)24-23-20(28-14-29-24)12-17(13-27(3,4)5)22-18-8-6-7-9-21(18)30(25)26(22)23/h6-12,14H,13H2,1-5H3.
What are the key properties of 14-(2,2-dimethylpropyl)-3,5-dimethyl-1,9,11-triazahexacyclo[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?
14-(2,2-dimethylpropyl)-3,5-dimethyl-1,9,11-triazahexacyclo[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 391.52 g/mol, XLogP of 6.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2,2-dimethylpropyl)-3,5-dimethyl-1,9,11-triazahexacyclo[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 170231692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).