3-[11-[(dimethylamino)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol

C22H23N5O3 — CID 58507923

IUPAC3-[11-[(dimethylamino)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol
SMILESCN(C)Cc1ccc2c(n1)oc1c(N3CCOCC3)nc(-c3cccc(O)c3)nc12
InChIInChI=1S/C22H23N5O3/c1-26(2)13-15-6-7-17-18-19(30-22(17)23-15)21(27-8-10-29-11-9-27)25-20(24-18)14-4-3-5-16(28)12-14/h3-7,12,28H,8-11,13H2,1-2H3
InChIKeyWLCBMJTXDIFVAE-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.04
Rot. Bonds4

About 3-[11-[(dimethylamino)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol

3-[11-[(dimethylamino)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol (PubChem CID 58507923) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 3-[11-[(dimethylamino)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol.

Molecular Properties

Compound Name3-[11-[(dimethylamino)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol
PubChem CID58507923
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name3-[11-[(dimethylamino)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol
SMILESCN(C)Cc1ccc2c(n1)oc1c(N3CCOCC3)nc(-c3cccc(O)c3)nc12
InChIInChI=1S/C22H23N5O3/c1-26(2)13-15-6-7-17-18-19(30-22(17)23-15)21(27-8-10-29-11-9-27)25-20(24-18)14-4-3-5-16(28)12-14/h3-7,12,28H,8-11,13H2,1-2H3
InChIKeyWLCBMJTXDIFVAE-UHFFFAOYSA-N
XLogP3.04
TPSA87.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[11-[(dimethylamino)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[11-[(dimethylamino)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol?
The IUPAC name of 3-[11-[(dimethylamino)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol (CID 58507923) is 3-[11-[(dimethylamino)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol.
What is the SMILES notation for 3-[11-[(dimethylamino)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol?
The canonical SMILES for 3-[11-[(dimethylamino)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol is CN(C)Cc1ccc2c(n1)oc1c(N3CCOCC3)nc(-c3cccc(O)c3)nc12.
What is the InChIKey of 3-[11-[(dimethylamino)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol?
The InChIKey is WLCBMJTXDIFVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-26(2)13-15-6-7-17-18-19(30-22(17)23-15)21(27-8-10-29-11-9-27)25-20(24-18)14-4-3-5-16(28)12-14/h3-7,12,28H,8-11,13H2,1-2H3.
What are the key properties of 3-[11-[(dimethylamino)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol?
3-[11-[(dimethylamino)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol has a molecular weight of 405.46 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[11-[(dimethylamino)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol is sourced from PubChem (CID 58507923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).