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

C29H31N5O2 — CID 70127475

IUPAC2-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(OCCN4CCN(Cc5ccccc5)CC4)cc3)nc3cccc1c32
InChIInChI=1S/C29H31N5O2/c35-29-25-7-4-8-26-27(25)34(14-13-30-29)28(31-26)23-9-11-24(12-10-23)36-20-19-32-15-17-33(18-16-32)21-22-5-2-1-3-6-22/h1-12H,13-21H2,(H,30,35)
InChIKeySQFDIRQDNFSITR-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.64
Rot. Bonds7

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

2-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 70127475) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID70127475
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name2-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(OCCN4CCN(Cc5ccccc5)CC4)cc3)nc3cccc1c32
InChIInChI=1S/C29H31N5O2/c35-29-25-7-4-8-26-27(25)34(14-13-30-29)28(31-26)23-9-11-24(12-10-23)36-20-19-32-15-17-33(18-16-32)21-22-5-2-1-3-6-22/h1-12H,13-21H2,(H,30,35)
InChIKeySQFDIRQDNFSITR-UHFFFAOYSA-N
XLogP3.64
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 18548649
2-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 20577029
2-(4-benzoylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946204
2-[4-(2H-tetrazol-5-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 18548558
2-(2-methyl-4-pyridinyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 20577048
2-(1-methylpyrazol-4-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946194
2-(3-chloro-4-methoxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946198
2-(1,2-oxazol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 18548573
2-[1-(4-methoxyphenyl)pyrrol-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 142654333
2-(1H-indol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 142654349
2-phenyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
CID 155526492
2-[4-[[2-(1-methylpyrrolidin-2-yl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 18548682

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 70127475) is 2-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]-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-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NCCn2c(-c3ccc(OCCN4CCN(Cc5ccccc5)CC4)cc3)nc3cccc1c32.
What is the InChIKey of 2-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is SQFDIRQDNFSITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c35-29-25-7-4-8-26-27(25)34(14-13-30-29)28(31-26)23-9-11-24(12-10-23)36-20-19-32-15-17-33(18-16-32)21-22-5-2-1-3-6-22/h1-12H,13-21H2,(H,30,35).
What are the key properties of 2-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 481.60 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 70127475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).