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

C23H26N4O — CID 20779876

IUPAC2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(CCc3ccc(CN4CCCC4)cc3)nc3cccc1c32
InChIInChI=1S/C23H26N4O/c28-23-19-4-3-5-20-22(19)27(15-12-24-23)21(25-20)11-10-17-6-8-18(9-7-17)16-26-13-1-2-14-26/h3-9H,1-2,10-16H2,(H,24,28)
InChIKeyFBCLRDYKHNGUET-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.16
Rot. Bonds5

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

2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 20779876) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-[2-[4-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID20779876
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(CCc3ccc(CN4CCCC4)cc3)nc3cccc1c32
InChIInChI=1S/C23H26N4O/c28-23-19-4-3-5-20-22(19)27(15-12-24-23)21(25-20)11-10-17-6-8-18(9-7-17)16-26-13-1-2-14-26/h3-9H,1-2,10-16H2,(H,24,28)
InChIKeyFBCLRDYKHNGUET-UHFFFAOYSA-N
XLogP3.16
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 20779876) is 2-[2-[4-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NCCn2c(CCc3ccc(CN4CCCC4)cc3)nc3cccc1c32.
What is the InChIKey of 2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is FBCLRDYKHNGUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c28-23-19-4-3-5-20-22(19)27(15-12-24-23)21(25-20)11-10-17-6-8-18(9-7-17)16-26-13-1-2-14-26/h3-9H,1-2,10-16H2,(H,24,28).
What are the key properties of 2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[2-[4-(pyrrolidin-1-ylmethyl)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 374.49 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(pyrrolidin-1-ylmethyl)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 20779876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).