18-[5-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-20,20,21,21-tetramethyl-9-oxa-4,15-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene

C35H34N2O2 — CID 176585571

IUPAC18-[5-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-20,20,21,21-tetramethyl-9-oxa-4,15-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
SMILESCC(C)(C)Cc1ccc2oc(-c3ccnc4c3C(C)(C)C(C)(C)c3c-4ccc4oc5cccnc5c34)cc2c1
InChIInChI=1S/C35H34N2O2/c1-33(2,3)19-20-10-12-24-21(17-20)18-27(38-24)22-14-16-37-31-23-11-13-25-28(32-26(39-25)9-8-15-36-32)29(23)34(4,5)35(6,7)30(22)31/h8-18H,19H2,1-7H3
InChIKeyWJOFXNKLDCBKOT-UHFFFAOYSA-N
MW514.67 g/mol
LogP9.61
Rot. Bonds2

About 18-[5-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-20,20,21,21-tetramethyl-9-oxa-4,15-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene

18-[5-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-20,20,21,21-tetramethyl-9-oxa-4,15-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene (PubChem CID 176585571) has the molecular formula C35H34N2O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 18-[5-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-20,20,21,21-tetramethyl-9-oxa-4,15-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene.

Molecular Properties

Compound Name18-[5-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-20,20,21,21-tetramethyl-9-oxa-4,15-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
PubChem CID176585571
Molecular FormulaC35H34N2O2
Molecular Weight514.67 g/mol
Exact Mass514.26
IUPAC Name18-[5-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-20,20,21,21-tetramethyl-9-oxa-4,15-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
SMILESCC(C)(C)Cc1ccc2oc(-c3ccnc4c3C(C)(C)C(C)(C)c3c-4ccc4oc5cccnc5c34)cc2c1
InChIInChI=1S/C35H34N2O2/c1-33(2,3)19-20-10-12-24-21(17-20)18-27(38-24)22-14-16-37-31-23-11-13-25-28(32-26(39-25)9-8-15-36-32)29(23)34(4,5)35(6,7)30(22)31/h8-18H,19H2,1-7H3
InChIKeyWJOFXNKLDCBKOT-UHFFFAOYSA-N
XLogP9.61
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 18-[5-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-20,20,21,21-tetramethyl-9-oxa-4,15-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene with MolForge

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Related Compounds

10,20-bis(2,2-dimethylpropyl)-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene
CID 162474250
3,3-dimethyl-14-oxa-8,23-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,15,17,19,21,23-undecaene
CID 170363296
4-(5,7-dimethyl-4-propan-2-ylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)-2-methylphenyl]furo[3,2-c]pyridine
CID 171746716
5,20,20-trimethyl-9-oxa-4,6,15-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 170363195
methyl 2-[2-[2-(hydroxymethyl)-3-pyridinyl]-1-benzofuran-5-yl]acetate
CID 71246886
13-isoquinolin-1-yl-8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 168746506
(12,12-dimethyl-9,20-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5(10),6,8,13(21),14,16,18-decaen-15-yl)-trimethylsilane
CID 164748679
17-(2,2-dimethylpropyl)-10-(2-isocyanopropan-2-yl)-12-oxa-22,24-diazahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
CID 176812249
7-chloro-5-(5-hydroxy-1-benzofuran-2-yl)quinolin-8-ol
CID 127037472
11-oxa-3-azatricyclo[6.2.1.02,7]undeca-1,3,5,7,9-pentaene
CID 70245532
3,3-dimethyl-14-oxa-8,23-diazahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene
CID 170363553
8-[10-(2H-imidazol-2-yl)-11H-benzo[b][1]benzazepin-1-yl]-[1]benzofuro[3,2-b]pyridine
CID 163488292

Frequently Asked Questions

What is the IUPAC name of 18-[5-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-20,20,21,21-tetramethyl-9-oxa-4,15-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?
The IUPAC name of 18-[5-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-20,20,21,21-tetramethyl-9-oxa-4,15-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene (CID 176585571) is 18-[5-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-20,20,21,21-tetramethyl-9-oxa-4,15-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene.
What is the SMILES notation for 18-[5-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-20,20,21,21-tetramethyl-9-oxa-4,15-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?
The canonical SMILES for 18-[5-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-20,20,21,21-tetramethyl-9-oxa-4,15-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene is CC(C)(C)Cc1ccc2oc(-c3ccnc4c3C(C)(C)C(C)(C)c3c-4ccc4oc5cccnc5c34)cc2c1.
What is the InChIKey of 18-[5-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-20,20,21,21-tetramethyl-9-oxa-4,15-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?
The InChIKey is WJOFXNKLDCBKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O2/c1-33(2,3)19-20-10-12-24-21(17-20)18-27(38-24)22-14-16-37-31-23-11-13-25-28(32-26(39-25)9-8-15-36-32)29(23)34(4,5)35(6,7)30(22)31/h8-18H,19H2,1-7H3.
What are the key properties of 18-[5-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-20,20,21,21-tetramethyl-9-oxa-4,15-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?
18-[5-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-20,20,21,21-tetramethyl-9-oxa-4,15-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene has a molecular weight of 514.67 g/mol, XLogP of 9.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[5-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-20,20,21,21-tetramethyl-9-oxa-4,15-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene is sourced from PubChem (CID 176585571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).