15-(2,2-dimethylpropyl)-6,8,12,12-tetramethyl-5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene

C28H30N2 — CID 164749276

IUPAC15-(2,2-dimethylpropyl)-6,8,12,12-tetramethyl-5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
SMILESCc1cc(C)c2cc3c(cc2n1)-c1nccc2cc(CC(C)(C)C)cc(c12)C3(C)C
InChIInChI=1S/C28H30N2/c1-16-10-17(2)30-24-14-21-22(13-20(16)24)28(6,7)23-12-18(15-27(3,4)5)11-19-8-9-29-26(21)25(19)23/h8-14H,15H2,1-7H3
InChIKeyOVEIHVQYAVAFMQ-UHFFFAOYSA-N
MW394.56 g/mol
LogP7.29
Rot. Bonds1

About 15-(2,2-dimethylpropyl)-6,8,12,12-tetramethyl-5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene

15-(2,2-dimethylpropyl)-6,8,12,12-tetramethyl-5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene (PubChem CID 164749276) has the molecular formula C28H30N2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 15-(2,2-dimethylpropyl)-6,8,12,12-tetramethyl-5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene.

Molecular Properties

Compound Name15-(2,2-dimethylpropyl)-6,8,12,12-tetramethyl-5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
PubChem CID164749276
Molecular FormulaC28H30N2
Molecular Weight394.56 g/mol
Exact Mass394.24
IUPAC Name15-(2,2-dimethylpropyl)-6,8,12,12-tetramethyl-5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
SMILESCc1cc(C)c2cc3c(cc2n1)-c1nccc2cc(CC(C)(C)C)cc(c12)C3(C)C
InChIInChI=1S/C28H30N2/c1-16-10-17(2)30-24-14-21-22(13-20(16)24)28(6,7)23-12-18(15-27(3,4)5)11-19-8-9-29-26(21)25(19)23/h8-14H,15H2,1-7H3
InChIKeyOVEIHVQYAVAFMQ-UHFFFAOYSA-N
XLogP7.29
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 15-(2,2-dimethylpropyl)-6,8,12,12-tetramethyl-5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(2,2-dimethylpropyl)-6,8,12,12-tetramethyl-5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?
The IUPAC name of 15-(2,2-dimethylpropyl)-6,8,12,12-tetramethyl-5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene (CID 164749276) is 15-(2,2-dimethylpropyl)-6,8,12,12-tetramethyl-5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene.
What is the SMILES notation for 15-(2,2-dimethylpropyl)-6,8,12,12-tetramethyl-5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?
The canonical SMILES for 15-(2,2-dimethylpropyl)-6,8,12,12-tetramethyl-5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene is Cc1cc(C)c2cc3c(cc2n1)-c1nccc2cc(CC(C)(C)C)cc(c12)C3(C)C.
What is the InChIKey of 15-(2,2-dimethylpropyl)-6,8,12,12-tetramethyl-5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?
The InChIKey is OVEIHVQYAVAFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2/c1-16-10-17(2)30-24-14-21-22(13-20(16)24)28(6,7)23-12-18(15-27(3,4)5)11-19-8-9-29-26(21)25(19)23/h8-14H,15H2,1-7H3.
What are the key properties of 15-(2,2-dimethylpropyl)-6,8,12,12-tetramethyl-5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?
15-(2,2-dimethylpropyl)-6,8,12,12-tetramethyl-5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene has a molecular weight of 394.56 g/mol, XLogP of 7.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(2,2-dimethylpropyl)-6,8,12,12-tetramethyl-5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene is sourced from PubChem (CID 164749276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).