5-(dimethylamino)-11-(oxolan-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C21H23N7O2 — CID 90408388

IUPAC5-(dimethylamino)-11-(oxolan-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCN(C)c1n[nH]c2c1c(=O)n(-c1ccccc1)c1nc(NCC3CCCO3)ncc21
InChIInChI=1S/C21H23N7O2/c1-27(2)19-16-17(25-26-19)15-12-23-21(22-11-14-9-6-10-30-14)24-18(15)28(20(16)29)13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyCWHXGLHXDMEOTC-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.31
Rot. Bonds5

About 5-(dimethylamino)-11-(oxolan-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

5-(dimethylamino)-11-(oxolan-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 90408388) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 5-(dimethylamino)-11-(oxolan-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.

Molecular Properties

Compound Name5-(dimethylamino)-11-(oxolan-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID90408388
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name5-(dimethylamino)-11-(oxolan-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCN(C)c1n[nH]c2c1c(=O)n(-c1ccccc1)c1nc(NCC3CCCO3)ncc21
InChIInChI=1S/C21H23N7O2/c1-27(2)19-16-17(25-26-19)15-12-23-21(22-11-14-9-6-10-30-14)24-18(15)28(20(16)29)13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyCWHXGLHXDMEOTC-UHFFFAOYSA-N
XLogP2.31
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-(dimethylamino)-11-(oxolan-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-11-(oxolan-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The IUPAC name of 5-(dimethylamino)-11-(oxolan-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 90408388) is 5-(dimethylamino)-11-(oxolan-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.
What is the SMILES notation for 5-(dimethylamino)-11-(oxolan-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The canonical SMILES for 5-(dimethylamino)-11-(oxolan-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is CN(C)c1n[nH]c2c1c(=O)n(-c1ccccc1)c1nc(NCC3CCCO3)ncc21.
What is the InChIKey of 5-(dimethylamino)-11-(oxolan-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The InChIKey is CWHXGLHXDMEOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-27(2)19-16-17(25-26-19)15-12-23-21(22-11-14-9-6-10-30-14)24-18(15)28(20(16)29)13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of 5-(dimethylamino)-11-(oxolan-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
5-(dimethylamino)-11-(oxolan-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one has a molecular weight of 405.46 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-11-(oxolan-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is sourced from PubChem (CID 90408388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).