5,18-bis(2,2-dimethylpropyl)-3-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene

C29H33N3 — CID 163422721

IUPAC5,18-bis(2,2-dimethylpropyl)-3-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
SMILESCc1cc(CC(C)(C)C)nc2c3ccccc3n3c4ccc(CC(C)(C)C)cc4nc3c12
InChIInChI=1S/C29H33N3/c1-18-14-20(17-29(5,6)7)30-26-21-10-8-9-11-23(21)32-24-13-12-19(16-28(2,3)4)15-22(24)31-27(32)25(18)26/h8-15H,16-17H2,1-7H3
InChIKeyAJUWVPGXHYCHER-UHFFFAOYSA-N
MW423.60 g/mol
LogP7.67
Rot. Bonds2

About 5,18-bis(2,2-dimethylpropyl)-3-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene

5,18-bis(2,2-dimethylpropyl)-3-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene (PubChem CID 163422721) has the molecular formula C29H33N3 and a molecular weight of 423.60 g/mol. Its IUPAC name is 5,18-bis(2,2-dimethylpropyl)-3-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene.

Molecular Properties

Compound Name5,18-bis(2,2-dimethylpropyl)-3-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
PubChem CID163422721
Molecular FormulaC29H33N3
Molecular Weight423.60 g/mol
Exact Mass423.27
IUPAC Name5,18-bis(2,2-dimethylpropyl)-3-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
SMILESCc1cc(CC(C)(C)C)nc2c3ccccc3n3c4ccc(CC(C)(C)C)cc4nc3c12
InChIInChI=1S/C29H33N3/c1-18-14-20(17-29(5,6)7)30-26-21-10-8-9-11-23(21)32-24-13-12-19(16-28(2,3)4)15-22(24)31-27(32)25(18)26/h8-15H,16-17H2,1-7H3
InChIKeyAJUWVPGXHYCHER-UHFFFAOYSA-N
XLogP7.67
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,18-bis(2,2-dimethylpropyl)-3-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene with MolForge

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Related Compounds

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CID 122533720
10-(2,2-dimethylpropyl)-16-thia-14,18,20-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(20),2,4,6,8(13),9,11,15(19),17-nonaene
CID 58162571
CID 174117575
CID 174117575
3,10-diazaheptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2,4,6,8,11,13,15,18,20,22,24,26,28-tetradecaene
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CID 82495604
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
3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;tris(2,2-dimethylpropane)
CID 157126087
methyl 2-(11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaen-6-yl)acetate
CID 146510416
9,20,24-tris(2,2-dimethylpropyl)-10-iodo-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 170234367

Frequently Asked Questions

What is the IUPAC name of 5,18-bis(2,2-dimethylpropyl)-3-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?
The IUPAC name of 5,18-bis(2,2-dimethylpropyl)-3-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene (CID 163422721) is 5,18-bis(2,2-dimethylpropyl)-3-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene.
What is the SMILES notation for 5,18-bis(2,2-dimethylpropyl)-3-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?
The canonical SMILES for 5,18-bis(2,2-dimethylpropyl)-3-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene is Cc1cc(CC(C)(C)C)nc2c3ccccc3n3c4ccc(CC(C)(C)C)cc4nc3c12.
What is the InChIKey of 5,18-bis(2,2-dimethylpropyl)-3-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?
The InChIKey is AJUWVPGXHYCHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3/c1-18-14-20(17-29(5,6)7)30-26-21-10-8-9-11-23(21)32-24-13-12-19(16-28(2,3)4)15-22(24)31-27(32)25(18)26/h8-15H,16-17H2,1-7H3.
What are the key properties of 5,18-bis(2,2-dimethylpropyl)-3-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?
5,18-bis(2,2-dimethylpropyl)-3-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene has a molecular weight of 423.60 g/mol, XLogP of 7.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,18-bis(2,2-dimethylpropyl)-3-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 163422721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).