13-[4-(ethylaminomethyl)cyclohexyl]-11-(oxolan-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one

C23H33N5O2 — CID 90335921

IUPAC13-[4-(ethylaminomethyl)cyclohexyl]-11-(oxolan-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
SMILESCCNCC1CCC(N2CN(CC3CCCO3)C(=O)c3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C23H33N5O2/c1-2-24-12-16-5-7-17(8-6-16)28-15-27(14-18-4-3-11-30-18)23(29)20-13-26-22-19(21(20)28)9-10-25-22/h9-10,13,16-18,24H,2-8,11-12,14-15H2,1H3,(H,25,26)
InChIKeyLYQDCGQVEAZTRS-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.13
Rot. Bonds6

About 13-[4-(ethylaminomethyl)cyclohexyl]-11-(oxolan-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one

13-[4-(ethylaminomethyl)cyclohexyl]-11-(oxolan-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one (PubChem CID 90335921) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 13-[4-(ethylaminomethyl)cyclohexyl]-11-(oxolan-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one.

Molecular Properties

Compound Name13-[4-(ethylaminomethyl)cyclohexyl]-11-(oxolan-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
PubChem CID90335921
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name13-[4-(ethylaminomethyl)cyclohexyl]-11-(oxolan-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
SMILESCCNCC1CCC(N2CN(CC3CCCO3)C(=O)c3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C23H33N5O2/c1-2-24-12-16-5-7-17(8-6-16)28-15-27(14-18-4-3-11-30-18)23(29)20-13-26-22-19(21(20)28)9-10-25-22/h9-10,13,16-18,24H,2-8,11-12,14-15H2,1H3,(H,25,26)
InChIKeyLYQDCGQVEAZTRS-UHFFFAOYSA-N
XLogP3.13
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 13-[4-(ethylaminomethyl)cyclohexyl]-11-(oxolan-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[4-(ethylaminomethyl)cyclohexyl]-11-(oxolan-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?
The IUPAC name of 13-[4-(ethylaminomethyl)cyclohexyl]-11-(oxolan-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one (CID 90335921) is 13-[4-(ethylaminomethyl)cyclohexyl]-11-(oxolan-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one.
What is the SMILES notation for 13-[4-(ethylaminomethyl)cyclohexyl]-11-(oxolan-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?
The canonical SMILES for 13-[4-(ethylaminomethyl)cyclohexyl]-11-(oxolan-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one is CCNCC1CCC(N2CN(CC3CCCO3)C(=O)c3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of 13-[4-(ethylaminomethyl)cyclohexyl]-11-(oxolan-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?
The InChIKey is LYQDCGQVEAZTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-2-24-12-16-5-7-17(8-6-16)28-15-27(14-18-4-3-11-30-18)23(29)20-13-26-22-19(21(20)28)9-10-25-22/h9-10,13,16-18,24H,2-8,11-12,14-15H2,1H3,(H,25,26).
What are the key properties of 13-[4-(ethylaminomethyl)cyclohexyl]-11-(oxolan-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?
13-[4-(ethylaminomethyl)cyclohexyl]-11-(oxolan-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one has a molecular weight of 411.55 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-(ethylaminomethyl)cyclohexyl]-11-(oxolan-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one is sourced from PubChem (CID 90335921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).