3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide

C22H23N5O2 — CID 118732386

IUPAC3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide
SMILESCOc1cccc(CNC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)c1
InChIInChI=1S/C22H23N5O2/c1-14-18(9-10-20(28)24-13-16-6-4-7-17(12-16)29-3)15(2)27-22(25-14)19-8-5-11-23-21(19)26-27/h4-8,11-12H,9-10,13H2,1-3H3,(H,24,28)
InChIKeyDVUUIGQZUNCGSM-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.15
Rot. Bonds6

About 3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide

3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide (PubChem CID 118732386) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide
PubChem CID118732386
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide
SMILESCOc1cccc(CNC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)c1
InChIInChI=1S/C22H23N5O2/c1-14-18(9-10-20(28)24-13-16-6-4-7-17(12-16)29-3)15(2)27-22(25-14)19-8-5-11-23-21(19)26-27/h4-8,11-12H,9-10,13H2,1-3H3,(H,24,28)
InChIKeyDVUUIGQZUNCGSM-UHFFFAOYSA-N
XLogP3.15
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide with MolForge

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Related Compounds

3-[2-[(3R)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 124946689
3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 46341423
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 41331787
N-[(3-methoxyphenyl)methyl]-3-(3-propylimidazo[4,5-b]pyridin-2-yl)propanamide
CID 46256846
3-[3,5-dimethyl-1-(6-morpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 53069596
N-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methyl]-3-(3-methoxyphenyl)propanamide
CID 53163050
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(4-methoxyphenyl)propanamide
CID 17480071
N-[(4-chlorophenyl)methyl]-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 9042472
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 52664747
3-[6-ethoxy-3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 50796184
3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)-N-[[3-(phenoxymethyl)phenyl]methyl]propanamide
CID 55903875
3-(3-methoxyphenyl)-N-(pyridin-2-ylmethyl)propanamide
CID 31100473

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide (CID 118732386) is 3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide is COc1cccc(CNC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)c1.
What is the InChIKey of 3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide?
The InChIKey is DVUUIGQZUNCGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-14-18(9-10-20(28)24-13-16-6-4-7-17(12-16)29-3)15(2)27-22(25-14)19-8-5-11-23-21(19)26-27/h4-8,11-12H,9-10,13H2,1-3H3,(H,24,28).
What are the key properties of 3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide?
3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide has a molecular weight of 389.46 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 118732386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).