5-(4-chlorophenyl)-13-(dimethylamino)-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane

C20H22ClN5O — CID 143488222

IUPAC5-(4-chlorophenyl)-13-(dimethylamino)-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane
SMILESCC.CN(C)c1ccnc2c1c1ncn(-c3ccc(Cl)cc3)c(=O)c1n2C
InChIInChI=1S/C18H16ClN5O.C2H6/c1-22(2)13-8-9-20-17-14(13)15-16(23(17)3)18(25)24(10-21-15)12-6-4-11(19)5-7-12;1-2/h4-10H,1-3H3;1-2H3
InChIKeyXLFSBEQQLDZLBU-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.02
Rot. Bonds2

About 5-(4-chlorophenyl)-13-(dimethylamino)-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane

5-(4-chlorophenyl)-13-(dimethylamino)-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane (PubChem CID 143488222) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-13-(dimethylamino)-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane.

Molecular Properties

Compound Name5-(4-chlorophenyl)-13-(dimethylamino)-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane
PubChem CID143488222
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name5-(4-chlorophenyl)-13-(dimethylamino)-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane
SMILESCC.CN(C)c1ccnc2c1c1ncn(-c3ccc(Cl)cc3)c(=O)c1n2C
InChIInChI=1S/C18H16ClN5O.C2H6/c1-22(2)13-8-9-20-17-14(13)15-16(23(17)3)18(25)24(10-21-15)12-6-4-11(19)5-7-12;1-2/h4-10H,1-3H3;1-2H3
InChIKeyXLFSBEQQLDZLBU-UHFFFAOYSA-N
XLogP4.02
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(4-chlorophenyl)-13-(dimethylamino)-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane 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

3-(4-chlorophenyl)-9-(dimethylamino)-5-methylpyrimido[5,4-b]indol-4-one
CID 70868984
5-(4-chlorocyclohexa-1,5-dien-1-yl)-13-(dimethylamino)-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 89048640
13-(dimethylamino)-5-[3-(1-nitrosoethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 91364602
13-amino-5-(4-chlorophenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 46886138
(6E,7E)-3-(4-chlorophenyl)-7-[1-(dimethylamino)prop-2-enylidene]-6-ethylidenethieno[3,2-d]pyrimidin-4-one
CID 143487518
12-bromo-5-(4-chlorophenyl)-13-[[(2S)-2-hydroxypropyl]amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane
CID 143431636
3-(4-chlorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
CID 164609041
7-(4-chlorophenyl)-2-methyl-1H-purin-6-one
CID 137254763
13-(dimethylamino)-5-phenyl-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 58063717
5-[(3,4-dichlorophenyl)methyl]-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 11553215
5-(4-methylphenyl)-13-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 11646239
3-(4-chlorophenyl)-5,6-difluoro-7-(trifluoromethyl)quinazolin-4-one
CID 141291009

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-13-(dimethylamino)-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane?
The IUPAC name of 5-(4-chlorophenyl)-13-(dimethylamino)-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane (CID 143488222) is 5-(4-chlorophenyl)-13-(dimethylamino)-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane.
What is the SMILES notation for 5-(4-chlorophenyl)-13-(dimethylamino)-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane?
The canonical SMILES for 5-(4-chlorophenyl)-13-(dimethylamino)-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane is CC.CN(C)c1ccnc2c1c1ncn(-c3ccc(Cl)cc3)c(=O)c1n2C.
What is the InChIKey of 5-(4-chlorophenyl)-13-(dimethylamino)-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane?
The InChIKey is XLFSBEQQLDZLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O.C2H6/c1-22(2)13-8-9-20-17-14(13)15-16(23(17)3)18(25)24(10-21-15)12-6-4-11(19)5-7-12;1-2/h4-10H,1-3H3;1-2H3.
What are the key properties of 5-(4-chlorophenyl)-13-(dimethylamino)-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane?
5-(4-chlorophenyl)-13-(dimethylamino)-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane has a molecular weight of 383.88 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-13-(dimethylamino)-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane is sourced from PubChem (CID 143488222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).