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

C23H29N5O2 — CID 149271835

IUPAC2-[3-[[3-(dimethylamino)propyl-methylamino]-hydroxymethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCN(C)CCCN(C)C(O)c1cccc(-c2nc3cccc4c3n2CCNC4=O)c1
InChIInChI=1S/C23H29N5O2/c1-26(2)12-6-13-27(3)23(30)17-8-4-7-16(15-17)21-25-19-10-5-9-18-20(19)28(21)14-11-24-22(18)29/h4-5,7-10,15,23,30H,6,11-14H2,1-3H3,(H,24,29)
InChIKeyXRFOXDRYFASTOR-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.32
Rot. Bonds7

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

2-[3-[[3-(dimethylamino)propyl-methylamino]-hydroxymethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 149271835) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-[3-[[3-(dimethylamino)propyl-methylamino]-hydroxymethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[3-[[3-(dimethylamino)propyl-methylamino]-hydroxymethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID149271835
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name2-[3-[[3-(dimethylamino)propyl-methylamino]-hydroxymethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCN(C)CCCN(C)C(O)c1cccc(-c2nc3cccc4c3n2CCNC4=O)c1
InChIInChI=1S/C23H29N5O2/c1-26(2)12-6-13-27(3)23(30)17-8-4-7-16(15-17)21-25-19-10-5-9-18-20(19)28(21)14-11-24-22(18)29/h4-5,7-10,15,23,30H,6,11-14H2,1-3H3,(H,24,29)
InChIKeyXRFOXDRYFASTOR-UHFFFAOYSA-N
XLogP2.32
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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-(2-methylpropyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946184
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-[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-[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
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-(6-methyl-2-pyridinyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946211
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-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-(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-(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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(dimethylamino)propyl-methylamino]-hydroxymethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[3-[[3-(dimethylamino)propyl-methylamino]-hydroxymethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 149271835) is 2-[3-[[3-(dimethylamino)propyl-methylamino]-hydroxymethyl]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-[3-[[3-(dimethylamino)propyl-methylamino]-hydroxymethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[3-[[3-(dimethylamino)propyl-methylamino]-hydroxymethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is CN(C)CCCN(C)C(O)c1cccc(-c2nc3cccc4c3n2CCNC4=O)c1.
What is the InChIKey of 2-[3-[[3-(dimethylamino)propyl-methylamino]-hydroxymethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is XRFOXDRYFASTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-26(2)12-6-13-27(3)23(30)17-8-4-7-16(15-17)21-25-19-10-5-9-18-20(19)28(21)14-11-24-22(18)29/h4-5,7-10,15,23,30H,6,11-14H2,1-3H3,(H,24,29).
What are the key properties of 2-[3-[[3-(dimethylamino)propyl-methylamino]-hydroxymethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[3-[[3-(dimethylamino)propyl-methylamino]-hydroxymethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 407.52 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(dimethylamino)propyl-methylamino]-hydroxymethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 149271835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).