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

C26H33N5O2 — CID 29215854

IUPAC3-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
SMILESCOCCC(=O)N[C@H](C)c1nnc2n1CCN(Cc1ccc(-c3ccccc3C)cc1)CC2
InChIInChI=1S/C26H33N5O2/c1-19-6-4-5-7-23(19)22-10-8-21(9-11-22)18-30-14-12-24-28-29-26(31(24)16-15-30)20(2)27-25(32)13-17-33-3/h4-11,20H,12-18H2,1-3H3,(H,27,32)/t20-/m1/s1
InChIKeyIUDWPERKMMWEMY-HXUWFJFHSA-N
MW447.58 g/mol
LogP3.53
Rot. Bonds8

About 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

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 (PubChem CID 29215854) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID29215854
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name3-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
SMILESCOCCC(=O)N[C@H](C)c1nnc2n1CCN(Cc1ccc(-c3ccccc3C)cc1)CC2
InChIInChI=1S/C26H33N5O2/c1-19-6-4-5-7-23(19)22-10-8-21(9-11-22)18-30-14-12-24-28-29-26(31(24)16-15-30)20(2)27-25(32)13-17-33-3/h4-11,20H,12-18H2,1-3H3,(H,27,32)/t20-/m1/s1
InChIKeyIUDWPERKMMWEMY-HXUWFJFHSA-N
XLogP3.53
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-[(1R)-1-[7-(9H-fluoren-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
CID 42163120
3-phenyl-N-[1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 45178339
N-[(1S)-1-[7-[(4-hydroxy-3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
CID 42466169
N-[(1S)-1-[7-[(9-ethylcarbazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
CID 29150637
3-methoxy-N-[(1R)-1-[7-(quinolin-7-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 29209954
3-methoxy-N-[(1S)-1-[7-(3-phenylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 42332478
N-[(1R)-1-[7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
CID 42452111
N-[1-[7-(1-benzofuran-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
CID 45176786
N-[1-[7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
CID 45197231
N-[1-[7-[(2-hydroxy-3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
CID 45181068
N-[(1R)-1-[7-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
CID 26353213
N-[(1S)-1-[7-[(4-ethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
CID 29086338

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCC(=O)N[C@H](C)c1nnc2n1CCN(Cc1ccc(-c3ccccc3C)cc1)CC2.
What is the InChIKey of 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?
The InChIKey is IUDWPERKMMWEMY-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-19-6-4-5-7-23(19)22-10-8-21(9-11-22)18-30-14-12-24-28-29-26(31(24)16-15-30)20(2)27-25(32)13-17-33-3/h4-11,20H,12-18H2,1-3H3,(H,27,32)/t20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 447.58 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 29215854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).