methyl 3-(3-hydroxypropyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate

C18H19N3O3 — CID 14669051

IUPACmethyl 3-(3-hydroxypropyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate
SMILESCOC(=O)c1cc2c3ccccc3n3c2c(n1)CN(CCCO)C3
InChIInChI=1S/C18H19N3O3/c1-24-18(23)14-9-13-12-5-2-3-6-16(12)21-11-20(7-4-8-22)10-15(19-14)17(13)21/h2-3,5-6,9,22H,4,7-8,10-11H2,1H3
InChIKeyFFYGSIGEKVLYDH-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.13
Rot. Bonds4

About methyl 3-(3-hydroxypropyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate

methyl 3-(3-hydroxypropyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate (PubChem CID 14669051) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is methyl 3-(3-hydroxypropyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxypropyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate
PubChem CID14669051
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Namemethyl 3-(3-hydroxypropyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate
SMILESCOC(=O)c1cc2c3ccccc3n3c2c(n1)CN(CCCO)C3
InChIInChI=1S/C18H19N3O3/c1-24-18(23)14-9-13-12-5-2-3-6-16(12)21-11-20(7-4-8-22)10-15(19-14)17(13)21/h2-3,5-6,9,22H,4,7-8,10-11H2,1H3
InChIKeyFFYGSIGEKVLYDH-UHFFFAOYSA-N
XLogP2.13
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-(3-hydroxypropyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxypropyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate?
The IUPAC name of methyl 3-(3-hydroxypropyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate (CID 14669051) is methyl 3-(3-hydroxypropyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate.
What is the SMILES notation for methyl 3-(3-hydroxypropyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate?
The canonical SMILES for methyl 3-(3-hydroxypropyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate is COC(=O)c1cc2c3ccccc3n3c2c(n1)CN(CCCO)C3.
What is the InChIKey of methyl 3-(3-hydroxypropyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate?
The InChIKey is FFYGSIGEKVLYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-24-18(23)14-9-13-12-5-2-3-6-16(12)21-11-20(7-4-8-22)10-15(19-14)17(13)21/h2-3,5-6,9,22H,4,7-8,10-11H2,1H3.
What are the key properties of methyl 3-(3-hydroxypropyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate?
methyl 3-(3-hydroxypropyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate has a molecular weight of 325.37 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxypropyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate is sourced from PubChem (CID 14669051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).