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

C24H29N5O — CID 18548682

IUPAC2-[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
SMILESCN1CCCC1CCNCc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1
InChIInChI=1S/C24H29N5O/c1-28-14-3-4-19(28)11-12-25-16-17-7-9-18(10-8-17)23-27-21-6-2-5-20-22(21)29(23)15-13-26-24(20)30/h2,5-10,19,25H,3-4,11-16H2,1H3,(H,26,30)
InChIKeyKKCWFEYHJFZJDN-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.02
Rot. Bonds6

About 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

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 (PubChem CID 18548682) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID18548682
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name2-[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
SMILESCN1CCCC1CCNCc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1
InChIInChI=1S/C24H29N5O/c1-28-14-3-4-19(28)11-12-25-16-17-7-9-18(10-8-17)23-27-21-6-2-5-20-22(21)29(23)15-13-26-24(20)30/h2,5-10,19,25H,3-4,11-16H2,1H3,(H,26,30)
InChIKeyKKCWFEYHJFZJDN-UHFFFAOYSA-N
XLogP3.02
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(1-methylpiperidin-3-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 18548549
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
N-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;molecular hydrogen
CID 159330036
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-methylpyrazol-4-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946194
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-(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-[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-(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-[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-(1H-indol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 142654349

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCCC1CCNCc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.
What is the InChIKey of 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?
The InChIKey is KKCWFEYHJFZJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c1-28-14-3-4-19(28)11-12-25-16-17-7-9-18(10-8-17)23-27-21-6-2-5-20-22(21)29(23)15-13-26-24(20)30/h2,5-10,19,25H,3-4,11-16H2,1H3,(H,26,30).
What are the key properties of 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?
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 has a molecular weight of 403.53 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18548682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).