5-(10-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),5-diene

C40H60N2O2 — CID 77440568

IUPAC5-(10-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),5-diene
SMILESCCCCC1CC2OC3CCCCC3N3C4CCC(C5=CC6=C(CC5)N5C7CCCCC7OC7CCCC6C75)CC4C(C1)C23
InChIInChI=1S/C40H60N2O2/c1-2-3-9-24-20-30-29-23-26(17-19-32(29)42-34-12-5-7-14-36(34)44-38(21-24)40(30)42)25-16-18-31-28(22-25)27-10-8-15-37-39(27)41(31)33-11-4-6-13-35(33)43-37/h22,24,26-27,29-30,32-40H,2-21,23H2,1H3
InChIKeySSXCPZNXLZEOLQ-UHFFFAOYSA-N
MW600.93 g/mol
LogP8.55
Rot. Bonds4

About 5-(10-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),5-diene

5-(10-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),5-diene (PubChem CID 77440568) has the molecular formula C40H60N2O2 and a molecular weight of 600.93 g/mol. Its IUPAC name is 5-(10-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),5-diene.

Molecular Properties

Compound Name5-(10-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),5-diene
PubChem CID77440568
Molecular FormulaC40H60N2O2
Molecular Weight600.93 g/mol
Exact Mass600.47
IUPAC Name5-(10-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),5-diene
SMILESCCCCC1CC2OC3CCCCC3N3C4CCC(C5=CC6=C(CC5)N5C7CCCCC7OC7CCCC6C75)CC4C(C1)C23
InChIInChI=1S/C40H60N2O2/c1-2-3-9-24-20-30-29-23-26(17-19-32(29)42-34-12-5-7-14-36(34)44-38(21-24)40(30)42)25-16-18-31-28(22-25)27-10-8-15-37-39(27)41(31)33-11-4-6-13-35(33)43-37/h22,24,26-27,29-30,32-40H,2-21,23H2,1H3
InChIKeySSXCPZNXLZEOLQ-UHFFFAOYSA-N
XLogP8.55
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.93
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(10-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),5-diene with MolForge

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Related Compounds

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CID 163705955
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3-(7-oxabicyclo[4.1.0]heptan-3-yl)propyl-tripropoxysilane
CID 21267597
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CID 154006593
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3-(4-pentylcyclohexyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene
CID 139951864
3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)hexan-2-yloxy]hexyl]-7-oxabicyclo[4.1.0]heptane
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(2S,3R,3aS,7aR)-2-butyl-3-iodo-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
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2-butyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol
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CID 155713102

Frequently Asked Questions

What is the IUPAC name of 5-(10-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),5-diene?
The IUPAC name of 5-(10-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),5-diene (CID 77440568) is 5-(10-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),5-diene.
What is the SMILES notation for 5-(10-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),5-diene?
The canonical SMILES for 5-(10-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),5-diene is CCCCC1CC2OC3CCCCC3N3C4CCC(C5=CC6=C(CC5)N5C7CCCCC7OC7CCCC6C75)CC4C(C1)C23.
What is the InChIKey of 5-(10-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),5-diene?
The InChIKey is SSXCPZNXLZEOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N2O2/c1-2-3-9-24-20-30-29-23-26(17-19-32(29)42-34-12-5-7-14-36(34)44-38(21-24)40(30)42)25-16-18-31-28(22-25)27-10-8-15-37-39(27)41(31)33-11-4-6-13-35(33)43-37/h22,24,26-27,29-30,32-40H,2-21,23H2,1H3.
What are the key properties of 5-(10-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),5-diene?
5-(10-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),5-diene has a molecular weight of 600.93 g/mol, XLogP of 8.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(10-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),5-diene is sourced from PubChem (CID 77440568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).