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

C30H33N5O2 — CID 45181454

IUPAC3-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
SMILESCOc1cccc(C(=O)NC(C)c2nnc3n2CCN(Cc2cccc(-c4ccccc4C)c2)CC3)c1
InChIInChI=1S/C30H33N5O2/c1-21-8-4-5-13-27(21)24-10-6-9-23(18-24)20-34-15-14-28-32-33-29(35(28)17-16-34)22(2)31-30(36)25-11-7-12-26(19-25)37-3/h4-13,18-19,22H,14-17,20H2,1-3H3,(H,31,36)
InChIKeyXAPAOBJTSGPCDR-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.81
Rot. Bonds7

About 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

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 (PubChem CID 45181454) has the molecular formula C30H33N5O2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID45181454
Molecular FormulaC30H33N5O2
Molecular Weight495.63 g/mol
Exact Mass495.26
IUPAC Name3-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
SMILESCOc1cccc(C(=O)NC(C)c2nnc3n2CCN(Cc2cccc(-c4ccccc4C)c2)CC3)c1
InChIInChI=1S/C30H33N5O2/c1-21-8-4-5-13-27(21)24-10-6-9-23(18-24)20-34-15-14-28-32-33-29(35(28)17-16-34)22(2)31-30(36)25-11-7-12-26(19-25)37-3/h4-13,18-19,22H,14-17,20H2,1-3H3,(H,31,36)
InChIKeyXAPAOBJTSGPCDR-UHFFFAOYSA-N
XLogP4.81
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-[2-methyl-1-[7-[[3-(2-methylphenyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide
CID 45172695
3-methoxy-N-[(1R)-1-[7-[[4-(2-methylphenyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 29215854
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
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-[1-[7-[[3-(2-hydroxyethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 45169915
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(C(=O)NC(C)c2nnc3n2CCN(Cc2cccc(-c4ccccc4C)c2)CC3)c1.
What is the InChIKey of 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?
The InChIKey is XAPAOBJTSGPCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2/c1-21-8-4-5-13-27(21)24-10-6-9-23(18-24)20-34-15-14-28-32-33-29(35(28)17-16-34)22(2)31-30(36)25-11-7-12-26(19-25)37-3/h4-13,18-19,22H,14-17,20H2,1-3H3,(H,31,36).
What are the key properties of 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?
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 has a molecular weight of 495.63 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45181454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).