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

C18H18ClN5O — CID 89048640

IUPAC5-(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
SMILESCN(C)c1ccnc2c1c1ncn(C3=CCC(Cl)C=C3)c(=O)c1n2C
InChIInChI=1S/C18H18ClN5O/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/h4,6-11H,5H2,1-3H3
InChIKeyVMVHFXFBUWUTIY-UHFFFAOYSA-N
MW355.83 g/mol
LogP2.76
Rot. Bonds2

About 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

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 (PubChem CID 89048640) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID89048640
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name5-(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
SMILESCN(C)c1ccnc2c1c1ncn(C3=CCC(Cl)C=C3)c(=O)c1n2C
InChIInChI=1S/C18H18ClN5O/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/h4,6-11H,5H2,1-3H3
InChIKeyVMVHFXFBUWUTIY-UHFFFAOYSA-N
XLogP2.76
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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

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
3-(4-chlorophenyl)-9-(dimethylamino)-5-methylpyrimido[5,4-b]indol-4-one
CID 70868984
13-(dimethylamino)-5-(4-methylcyclohexyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 11493585
5-(N-ethylanilino)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 16845489
13-(dimethylamino)-5-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;13-(dimethylamino)-5-piperidin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 158600251
N,N-dimethyl-3-(methylideneamino)imidazo[4,5-b]pyridin-7-amine
CID 153362427
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
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
8-methyl-13-(methylamino)-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143488147
N-[13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]cyclobutanecarboxamide
CID 143159780
13-(dimethylamino)-5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;1-ethylazepane
CID 143160397
5-(6-methoxy-3-bicyclo[4.1.0]hepta-2,4-dienyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143160173

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)c1ccnc2c1c1ncn(C3=CCC(Cl)C=C3)c(=O)c1n2C.
What is the InChIKey of 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?
The InChIKey is VMVHFXFBUWUTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/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/h4,6-11H,5H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 355.83 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89048640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).