3-methoxy-N-[1-[7-[(4-methoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide

C25H31N5O3 — CID 45209008

IUPAC3-methoxy-N-[1-[7-[(4-methoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
SMILESCOc1cccc(C(=O)NC(C)c2nnc3n2CCN(Cc2ccc(OC)c(C)c2)CC3)c1
InChIInChI=1S/C25H31N5O3/c1-17-14-19(8-9-22(17)33-4)16-29-11-10-23-27-28-24(30(23)13-12-29)18(2)26-25(31)20-6-5-7-21(15-20)32-3/h5-9,14-15,18H,10-13,16H2,1-4H3,(H,26,31)
InChIKeyLVZRIZJIFZZIJB-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.15
Rot. Bonds7

About 3-methoxy-N-[1-[7-[(4-methoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide

3-methoxy-N-[1-[7-[(4-methoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide (PubChem CID 45209008) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 3-methoxy-N-[1-[7-[(4-methoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[1-[7-[(4-methoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
PubChem CID45209008
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name3-methoxy-N-[1-[7-[(4-methoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
SMILESCOc1cccc(C(=O)NC(C)c2nnc3n2CCN(Cc2ccc(OC)c(C)c2)CC3)c1
InChIInChI=1S/C25H31N5O3/c1-17-14-19(8-9-22(17)33-4)16-29-11-10-23-27-28-24(30(23)13-12-29)18(2)26-25(31)20-6-5-7-21(15-20)32-3/h5-9,14-15,18H,10-13,16H2,1-4H3,(H,26,31)
InChIKeyLVZRIZJIFZZIJB-UHFFFAOYSA-N
XLogP3.15
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-methoxy-N-[1-[7-[(4-methoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide with MolForge

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Related Compounds

N-[(1R)-1-[7-[(4-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxybenzamide
CID 29086269
3-methoxy-N-[1-[7-[[3-(2-methylphenyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
CID 45181454
N-[1-[7-[(4-methoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 45191841
3-methoxy-N-[1-[7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
CID 45182601
N-[(1S)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxybenzamide
CID 42324740
N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxybenzamide
CID 29257388
N-[(1R)-1-[7-[(3,4-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 42238595
N-[(1S)-1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxybenzamide
CID 42190478
N-[1-[7-[(3-ethoxy-4-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 45199685
N-[1-[7-[(4-methoxy-2,3-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
CID 45202088
N-[1-[7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 45207292
N-[(1R)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
CID 29255379

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[1-[7-[(4-methoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide?
The IUPAC name of 3-methoxy-N-[1-[7-[(4-methoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide (CID 45209008) is 3-methoxy-N-[1-[7-[(4-methoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[1-[7-[(4-methoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide?
The canonical SMILES for 3-methoxy-N-[1-[7-[(4-methoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide is COc1cccc(C(=O)NC(C)c2nnc3n2CCN(Cc2ccc(OC)c(C)c2)CC3)c1.
What is the InChIKey of 3-methoxy-N-[1-[7-[(4-methoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide?
The InChIKey is LVZRIZJIFZZIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-17-14-19(8-9-22(17)33-4)16-29-11-10-23-27-28-24(30(23)13-12-29)18(2)26-25(31)20-6-5-7-21(15-20)32-3/h5-9,14-15,18H,10-13,16H2,1-4H3,(H,26,31).
What are the key properties of 3-methoxy-N-[1-[7-[(4-methoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide?
3-methoxy-N-[1-[7-[(4-methoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide has a molecular weight of 449.56 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[1-[7-[(4-methoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide is sourced from PubChem (CID 45209008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).