2,9-bis(3-methoxypropyl)-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene

C18H24N4O2 — CID 101397613

IUPAC2,9-bis(3-methoxypropyl)-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESCOCCCN1c2cccnc2N(CCCOC)c2cccnc21
InChIInChI=1S/C18H24N4O2/c1-23-13-5-11-21-15-7-3-10-20-18(15)22(12-6-14-24-2)16-8-4-9-19-17(16)21/h3-4,7-10H,5-6,11-14H2,1-2H3
InChIKeyOVMROVMUJBHKGR-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.14
Rot. Bonds8

About 2,9-bis(3-methoxypropyl)-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene

2,9-bis(3-methoxypropyl)-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (PubChem CID 101397613) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 2,9-bis(3-methoxypropyl)-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene.

Molecular Properties

Compound Name2,9-bis(3-methoxypropyl)-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
PubChem CID101397613
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name2,9-bis(3-methoxypropyl)-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESCOCCCN1c2cccnc2N(CCCOC)c2cccnc21
InChIInChI=1S/C18H24N4O2/c1-23-13-5-11-21-15-7-3-10-20-18(15)22(12-6-14-24-2)16-8-4-9-19-17(16)21/h3-4,7-10H,5-6,11-14H2,1-2H3
InChIKeyOVMROVMUJBHKGR-UHFFFAOYSA-N
XLogP3.14
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,9-bis(3-methoxypropyl)-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The IUPAC name of 2,9-bis(3-methoxypropyl)-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (CID 101397613) is 2,9-bis(3-methoxypropyl)-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene.
What is the SMILES notation for 2,9-bis(3-methoxypropyl)-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The canonical SMILES for 2,9-bis(3-methoxypropyl)-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is COCCCN1c2cccnc2N(CCCOC)c2cccnc21.
What is the InChIKey of 2,9-bis(3-methoxypropyl)-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The InChIKey is OVMROVMUJBHKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-23-13-5-11-21-15-7-3-10-20-18(15)22(12-6-14-24-2)16-8-4-9-19-17(16)21/h3-4,7-10H,5-6,11-14H2,1-2H3.
What are the key properties of 2,9-bis(3-methoxypropyl)-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
2,9-bis(3-methoxypropyl)-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene has a molecular weight of 328.42 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(3-methoxypropyl)-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is sourced from PubChem (CID 101397613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).