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

C21H18N4O2 — CID 142654333

IUPAC2-[1-(4-methoxyphenyl)pyrrol-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCOc1ccc(-n2ccc(-c3nc4cccc5c4n3CCNC5=O)c2)cc1
InChIInChI=1S/C21H18N4O2/c1-27-16-7-5-15(6-8-16)24-11-9-14(13-24)20-23-18-4-2-3-17-19(18)25(20)12-10-22-21(17)26/h2-9,11,13H,10,12H2,1H3,(H,22,26)
InChIKeyCYZDXDHGNSMJOS-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.25
Rot. Bonds3

About 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

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 (PubChem CID 142654333) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)pyrrol-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID142654333
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name2-[1-(4-methoxyphenyl)pyrrol-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCOc1ccc(-n2ccc(-c3nc4cccc5c4n3CCNC5=O)c2)cc1
InChIInChI=1S/C21H18N4O2/c1-27-16-7-5-15(6-8-16)24-11-9-14(13-24)20-23-18-4-2-3-17-19(18)25(20)12-10-22-21(17)26/h2-9,11,13H,10,12H2,1H3,(H,22,26)
InChIKeyCYZDXDHGNSMJOS-UHFFFAOYSA-N
XLogP3.25
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-(6-methyl-2-pyridinyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946211
2-[4-(2-methylpropyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946184
2-[4-(4-butylpiperazin-1-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946258
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-(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-(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-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 142483347
2-(4-tert-butyl-2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946280
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
2-[5-(3-methylphenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 20779915

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-n2ccc(-c3nc4cccc5c4n3CCNC5=O)c2)cc1.
What is the InChIKey of 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?
The InChIKey is CYZDXDHGNSMJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-27-16-7-5-15(6-8-16)24-11-9-14(13-24)20-23-18-4-2-3-17-19(18)25(20)12-10-22-21(17)26/h2-9,11,13H,10,12H2,1H3,(H,22,26).
What are the key properties of 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?
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 has a molecular weight of 358.40 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142654333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).