N-[(1R)-1-[7-[(2,6-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide

C22H33N5O3 — CID 42368522

IUPACN-[(1R)-1-[7-[(2,6-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide
SMILESCCC(=O)N[C@@H](c1nnc2n1CCN(Cc1c(OC)cccc1OC)CC2)C(C)C
InChIInChI=1S/C22H33N5O3/c1-6-20(28)23-21(15(2)3)22-25-24-19-10-11-26(12-13-27(19)22)14-16-17(29-4)8-7-9-18(16)30-5/h7-9,15,21H,6,10-14H2,1-5H3,(H,23,28)/t21-/m1/s1
InChIKeyOYABREOZZOYDOQ-OAQYLSRUSA-N
MW415.54 g/mol
LogP2.58
Rot. Bonds8

About N-[(1R)-1-[7-[(2,6-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide

N-[(1R)-1-[7-[(2,6-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide (PubChem CID 42368522) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[(1R)-1-[7-[(2,6-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide.

Molecular Properties

Compound NameN-[(1R)-1-[7-[(2,6-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide
PubChem CID42368522
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC NameN-[(1R)-1-[7-[(2,6-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide
SMILESCCC(=O)N[C@@H](c1nnc2n1CCN(Cc1c(OC)cccc1OC)CC2)C(C)C
InChIInChI=1S/C22H33N5O3/c1-6-20(28)23-21(15(2)3)22-25-24-19-10-11-26(12-13-27(19)22)14-16-17(29-4)8-7-9-18(16)30-5/h7-9,15,21H,6,10-14H2,1-5H3,(H,23,28)/t21-/m1/s1
InChIKeyOYABREOZZOYDOQ-OAQYLSRUSA-N
XLogP2.58
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1R)-1-[7-[(2,6-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide 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

N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]propanamide
CID 45205416
N-[(1S)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide
CID 42423347
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]-2-methylpropyl]-2-methoxyacetamide
CID 45193850
N-[1-[7-[(2,3-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide
CID 45201433
N-[(1R)-1-[7-[(2,3-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide
CID 42425070
N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide
CID 45188606
N-[(1S)-1-[7-[(2,3-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide
CID 42425140
2-methyl-N-[(1R)-1-[7-[(2,4,6-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 42481441
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
3-methoxy-N-[1-[7-[(8-methoxyquinolin-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 126463767
N-[1-[7-[(2,3-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide
CID 45212380
N-[(1R)-1-[7-[(2,3-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 42501897

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[7-[(2,6-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide?
The IUPAC name of N-[(1R)-1-[7-[(2,6-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide (CID 42368522) is N-[(1R)-1-[7-[(2,6-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide.
What is the SMILES notation for N-[(1R)-1-[7-[(2,6-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide?
The canonical SMILES for N-[(1R)-1-[7-[(2,6-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide is CCC(=O)N[C@@H](c1nnc2n1CCN(Cc1c(OC)cccc1OC)CC2)C(C)C.
What is the InChIKey of N-[(1R)-1-[7-[(2,6-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide?
The InChIKey is OYABREOZZOYDOQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-6-20(28)23-21(15(2)3)22-25-24-19-10-11-26(12-13-27(19)22)14-16-17(29-4)8-7-9-18(16)30-5/h7-9,15,21H,6,10-14H2,1-5H3,(H,23,28)/t21-/m1/s1.
What are the key properties of N-[(1R)-1-[7-[(2,6-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide?
N-[(1R)-1-[7-[(2,6-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide has a molecular weight of 415.54 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[7-[(2,6-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide is sourced from PubChem (CID 42368522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).