2,5,8,23,26,29-hexaoxa-14,17,35,38-tetrazaheptacyclo[28.12.0.09,22.010,15.016,21.031,36.037,42]dotetraconta-1(30),9(22),10(15),11,13,16(21),17,19,31(36),32,34,37(42),38,40-tetradecaene

C32H28N4O6 — CID 102574902

IUPAC2,5,8,23,26,29-hexaoxa-14,17,35,38-tetrazaheptacyclo[28.12.0.09,22.010,15.016,21.031,36.037,42]dotetraconta-1(30),9(22),10(15),11,13,16(21),17,19,31(36),32,34,37(42),38,40-tetradecaene
SMILESc1cnc2c(c1)c1c(c3cccnc32)OCCOCCOc2c(c3cccnc3c3ncccc23)OCCOCCO1
InChIInChI=1S/C32H28N4O6/c1-5-21-25(33-9-1)26-22(6-2-10-34-26)30-29(21)39-17-13-37-15-19-41-31-23-7-3-11-35-27(23)28-24(8-4-12-36-28)32(31)42-20-16-38-14-18-40-30/h1-12H,13-20H2
InChIKeyWGVNOEASUAPPIN-UHFFFAOYSA-N
MW564.60 g/mol
LogP5.14
Rot. Bonds

About 2,5,8,23,26,29-hexaoxa-14,17,35,38-tetrazaheptacyclo[28.12.0.09,22.010,15.016,21.031,36.037,42]dotetraconta-1(30),9(22),10(15),11,13,16(21),17,19,31(36),32,34,37(42),38,40-tetradecaene

2,5,8,23,26,29-hexaoxa-14,17,35,38-tetrazaheptacyclo[28.12.0.09,22.010,15.016,21.031,36.037,42]dotetraconta-1(30),9(22),10(15),11,13,16(21),17,19,31(36),32,34,37(42),38,40-tetradecaene (PubChem CID 102574902) has the molecular formula C32H28N4O6 and a molecular weight of 564.60 g/mol. Its IUPAC name is 2,5,8,23,26,29-hexaoxa-14,17,35,38-tetrazaheptacyclo[28.12.0.09,22.010,15.016,21.031,36.037,42]dotetraconta-1(30),9(22),10(15),11,13,16(21),17,19,31(36),32,34,37(42),38,40-tetradecaene.

Molecular Properties

Compound Name2,5,8,23,26,29-hexaoxa-14,17,35,38-tetrazaheptacyclo[28.12.0.09,22.010,15.016,21.031,36.037,42]dotetraconta-1(30),9(22),10(15),11,13,16(21),17,19,31(36),32,34,37(42),38,40-tetradecaene
PubChem CID102574902
Molecular FormulaC32H28N4O6
Molecular Weight564.60 g/mol
Exact Mass564.20
IUPAC Name2,5,8,23,26,29-hexaoxa-14,17,35,38-tetrazaheptacyclo[28.12.0.09,22.010,15.016,21.031,36.037,42]dotetraconta-1(30),9(22),10(15),11,13,16(21),17,19,31(36),32,34,37(42),38,40-tetradecaene
SMILESc1cnc2c(c1)c1c(c3cccnc32)OCCOCCOc2c(c3cccnc3c3ncccc23)OCCOCCO1
InChIInChI=1S/C32H28N4O6/c1-5-21-25(33-9-1)26-22(6-2-10-34-26)30-29(21)39-17-13-37-15-19-41-31-23-7-3-11-35-27(23)28-24(8-4-12-36-28)32(31)42-20-16-38-14-18-40-30/h1-12H,13-20H2
InChIKeyWGVNOEASUAPPIN-UHFFFAOYSA-N
XLogP5.14
TPSA106.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.60
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,5,8,23,26,29-hexaoxa-14,17,35,38-tetrazaheptacyclo[28.12.0.09,22.010,15.016,21.031,36.037,42]dotetraconta-1(30),9(22),10(15),11,13,16(21),17,19,31(36),32,34,37(42),38,40-tetradecaene with MolForge

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Related Compounds

6-Methoxy-8-[(3-aminopropyl)amino]-4-methyl-5-(3-trifluoromethylphenyloxy)quinoline
CID 16048421
WR 242511
CID 133658
5-Fluoro-8-(4-(4-(6-methoxyquinolin-8-yl)piperazin-1-yl)piperidin-1-yl)Quinoline
CID 12004142
5-Fluoro-4-methoxy-8-{4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl}-2-(trifluoromethyl)quinoline
CID 12004141
8-{4-[4-(6-Methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl}-2-methylquinoline
CID 12004197
8-{4-[4-(6-Methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl}-3-methylquinoline
CID 12004199
8-{4-[4-(6-Methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl}-4-methylquinoline
CID 12004200
8-{4-[4-(6-Methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl}-2,4-dimethylquinoline
CID 12004201
5-Fluoro-8-{4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl}-3-(trifluoromethyl)-quinoline
CID 12004255
3,5-Difluoro-8-{4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl}quinoline
CID 12004280
6-Methoxy-8-{4-[1-(8-quinolinyl)-4-piperidinyl]-1-piperazinyl}quinoline
CID 16091081
6-Methoxy-3-methyl-4-phenoxy-8-(piperazin-1-yl)quinoline
CID 59017478

Frequently Asked Questions

What is the IUPAC name of 2,5,8,23,26,29-hexaoxa-14,17,35,38-tetrazaheptacyclo[28.12.0.09,22.010,15.016,21.031,36.037,42]dotetraconta-1(30),9(22),10(15),11,13,16(21),17,19,31(36),32,34,37(42),38,40-tetradecaene?
The IUPAC name of 2,5,8,23,26,29-hexaoxa-14,17,35,38-tetrazaheptacyclo[28.12.0.09,22.010,15.016,21.031,36.037,42]dotetraconta-1(30),9(22),10(15),11,13,16(21),17,19,31(36),32,34,37(42),38,40-tetradecaene (CID 102574902) is 2,5,8,23,26,29-hexaoxa-14,17,35,38-tetrazaheptacyclo[28.12.0.09,22.010,15.016,21.031,36.037,42]dotetraconta-1(30),9(22),10(15),11,13,16(21),17,19,31(36),32,34,37(42),38,40-tetradecaene.
What is the SMILES notation for 2,5,8,23,26,29-hexaoxa-14,17,35,38-tetrazaheptacyclo[28.12.0.09,22.010,15.016,21.031,36.037,42]dotetraconta-1(30),9(22),10(15),11,13,16(21),17,19,31(36),32,34,37(42),38,40-tetradecaene?
The canonical SMILES for 2,5,8,23,26,29-hexaoxa-14,17,35,38-tetrazaheptacyclo[28.12.0.09,22.010,15.016,21.031,36.037,42]dotetraconta-1(30),9(22),10(15),11,13,16(21),17,19,31(36),32,34,37(42),38,40-tetradecaene is c1cnc2c(c1)c1c(c3cccnc32)OCCOCCOc2c(c3cccnc3c3ncccc23)OCCOCCO1.
What is the InChIKey of 2,5,8,23,26,29-hexaoxa-14,17,35,38-tetrazaheptacyclo[28.12.0.09,22.010,15.016,21.031,36.037,42]dotetraconta-1(30),9(22),10(15),11,13,16(21),17,19,31(36),32,34,37(42),38,40-tetradecaene?
The InChIKey is WGVNOEASUAPPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O6/c1-5-21-25(33-9-1)26-22(6-2-10-34-26)30-29(21)39-17-13-37-15-19-41-31-23-7-3-11-35-27(23)28-24(8-4-12-36-28)32(31)42-20-16-38-14-18-40-30/h1-12H,13-20H2.
What are the key properties of 2,5,8,23,26,29-hexaoxa-14,17,35,38-tetrazaheptacyclo[28.12.0.09,22.010,15.016,21.031,36.037,42]dotetraconta-1(30),9(22),10(15),11,13,16(21),17,19,31(36),32,34,37(42),38,40-tetradecaene?
2,5,8,23,26,29-hexaoxa-14,17,35,38-tetrazaheptacyclo[28.12.0.09,22.010,15.016,21.031,36.037,42]dotetraconta-1(30),9(22),10(15),11,13,16(21),17,19,31(36),32,34,37(42),38,40-tetradecaene has a molecular weight of 564.60 g/mol, XLogP of 5.14, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,23,26,29-hexaoxa-14,17,35,38-tetrazaheptacyclo[28.12.0.09,22.010,15.016,21.031,36.037,42]dotetraconta-1(30),9(22),10(15),11,13,16(21),17,19,31(36),32,34,37(42),38,40-tetradecaene is sourced from PubChem (CID 102574902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).