3,3,14,14-tetramethyl-15-oxa-8,17-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16(21),17,19-nonaene

C22H20N2O — CID 170363604

IUPAC3,3,14,14-tetramethyl-15-oxa-8,17-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16(21),17,19-nonaene
SMILESCC1(C)Oc2ncccc2-c2c1ccc1c2C(C)(C)c2cccnc2-1
InChIInChI=1S/C22H20N2O/c1-21(2)16-8-6-11-23-19(16)14-9-10-15-17(18(14)21)13-7-5-12-24-20(13)25-22(15,3)4/h5-12H,1-4H3
InChIKeyHQXZPRUSFDWIAS-UHFFFAOYSA-N
MW328.42 g/mol
LogP5.08
Rot. Bonds

About 3,3,14,14-tetramethyl-15-oxa-8,17-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16(21),17,19-nonaene

3,3,14,14-tetramethyl-15-oxa-8,17-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16(21),17,19-nonaene (PubChem CID 170363604) has the molecular formula C22H20N2O and a molecular weight of 328.42 g/mol. Its IUPAC name is 3,3,14,14-tetramethyl-15-oxa-8,17-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16(21),17,19-nonaene.

Molecular Properties

Compound Name3,3,14,14-tetramethyl-15-oxa-8,17-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16(21),17,19-nonaene
PubChem CID170363604
Molecular FormulaC22H20N2O
Molecular Weight328.42 g/mol
Exact Mass328.16
IUPAC Name3,3,14,14-tetramethyl-15-oxa-8,17-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16(21),17,19-nonaene
SMILESCC1(C)Oc2ncccc2-c2c1ccc1c2C(C)(C)c2cccnc2-1
InChIInChI=1S/C22H20N2O/c1-21(2)16-8-6-11-23-19(16)14-9-10-15-17(18(14)21)13-7-5-12-24-20(13)25-22(15,3)4/h5-12H,1-4H3
InChIKeyHQXZPRUSFDWIAS-UHFFFAOYSA-N
XLogP5.08
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.42
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,3,14,14-tetramethyl-15-oxa-8,17-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16(21),17,19-nonaene with MolForge

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Related Compounds

3,3,14,14-tetramethyl-15-oxa-8-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaene
CID 170363577
9,9,20,20-tetramethyl-6-propan-2-yl-15-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 170363221
3,3,14,14-tetramethyl-8,22-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 170363337
5,6,9,9,20,20-hexamethyl-4,7,15-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 170363520
12,12,23,23-tetramethyl-6,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3(8),4,6,9,14,16(24),17(22),18,20-undecaene
CID 170363282
5,5,7-trimethyl-6-[1-methyl-6-(trideuteriomethyl)pyridin-1-ium-2-yl]indeno[1,2-b]pyridine
CID 123768429
24,24-dimethyl-12-oxa-4,19-diazahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18(23),19,21-undecaene
CID 170363665
9,9,20,20-tetramethyl-5-propan-2-yl-15-aza-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 174147918
5,5,9-trimethylindeno[1,2-b]pyridine
CID 58050073
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
8,8,19,19-tetramethyl-3,14-diazahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(22),2(7),3,5,9(23),10,12(24),13(18),14,16-decaene
CID 163707899
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

Frequently Asked Questions

What is the IUPAC name of 3,3,14,14-tetramethyl-15-oxa-8,17-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16(21),17,19-nonaene?
The IUPAC name of 3,3,14,14-tetramethyl-15-oxa-8,17-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16(21),17,19-nonaene (CID 170363604) is 3,3,14,14-tetramethyl-15-oxa-8,17-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16(21),17,19-nonaene.
What is the SMILES notation for 3,3,14,14-tetramethyl-15-oxa-8,17-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16(21),17,19-nonaene?
The canonical SMILES for 3,3,14,14-tetramethyl-15-oxa-8,17-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16(21),17,19-nonaene is CC1(C)Oc2ncccc2-c2c1ccc1c2C(C)(C)c2cccnc2-1.
What is the InChIKey of 3,3,14,14-tetramethyl-15-oxa-8,17-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16(21),17,19-nonaene?
The InChIKey is HQXZPRUSFDWIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O/c1-21(2)16-8-6-11-23-19(16)14-9-10-15-17(18(14)21)13-7-5-12-24-20(13)25-22(15,3)4/h5-12H,1-4H3.
What are the key properties of 3,3,14,14-tetramethyl-15-oxa-8,17-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16(21),17,19-nonaene?
3,3,14,14-tetramethyl-15-oxa-8,17-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16(21),17,19-nonaene has a molecular weight of 328.42 g/mol, XLogP of 5.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,14,14-tetramethyl-15-oxa-8,17-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16(21),17,19-nonaene is sourced from PubChem (CID 170363604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).