2-[2-[4-(hydroxymethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C19H19N3O2 — CID 20779877

IUPAC2-[2-[4-(hydroxymethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(CCc3ccc(CO)cc3)nc3cccc1c32
InChIInChI=1S/C19H19N3O2/c23-12-14-6-4-13(5-7-14)8-9-17-21-16-3-1-2-15-18(16)22(17)11-10-20-19(15)24/h1-7,23H,8-12H2,(H,20,24)
InChIKeyISWCMDKDSGQUDN-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.06
Rot. Bonds4

About 2-[2-[4-(hydroxymethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[2-[4-(hydroxymethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 20779877) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[2-[4-(hydroxymethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[2-[4-(hydroxymethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID20779877
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name2-[2-[4-(hydroxymethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(CCc3ccc(CO)cc3)nc3cccc1c32
InChIInChI=1S/C19H19N3O2/c23-12-14-6-4-13(5-7-14)8-9-17-21-16-3-1-2-15-18(16)22(17)11-10-20-19(15)24/h1-7,23H,8-12H2,(H,20,24)
InChIKeyISWCMDKDSGQUDN-UHFFFAOYSA-N
XLogP2.06
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(hydroxymethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[2-[4-(hydroxymethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 20779877) is 2-[2-[4-(hydroxymethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[2-[4-(hydroxymethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[2-[4-(hydroxymethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NCCn2c(CCc3ccc(CO)cc3)nc3cccc1c32.
What is the InChIKey of 2-[2-[4-(hydroxymethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is ISWCMDKDSGQUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c23-12-14-6-4-13(5-7-14)8-9-17-21-16-3-1-2-15-18(16)22(17)11-10-20-19(15)24/h1-7,23H,8-12H2,(H,20,24).
What are the key properties of 2-[2-[4-(hydroxymethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[2-[4-(hydroxymethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 321.38 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(hydroxymethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 20779877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).