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

C21H31N5O3 — CID 45201433

IUPACN-[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
SMILESCOc1cccc(CN2CCc3nnc(C(C)NC(=O)C(C)C)n3CC2)c1OC
InChIInChI=1S/C21H31N5O3/c1-14(2)21(27)22-15(3)20-24-23-18-9-10-25(11-12-26(18)20)13-16-7-6-8-17(28-4)19(16)29-5/h6-8,14-15H,9-13H2,1-5H3,(H,22,27)
InChIKeyZVUOMNWPCBXZOY-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.19
Rot. Bonds7

About 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

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 (PubChem CID 45201433) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID45201433
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC NameN-[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
SMILESCOc1cccc(CN2CCc3nnc(C(C)NC(=O)C(C)C)n3CC2)c1OC
InChIInChI=1S/C21H31N5O3/c1-14(2)21(27)22-15(3)20-24-23-18-9-10-25(11-12-26(18)20)13-16-7-6-8-17(28-4)19(16)29-5/h6-8,14-15H,9-13H2,1-5H3,(H,22,27)
InChIKeyZVUOMNWPCBXZOY-UHFFFAOYSA-N
XLogP2.19
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[(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
N-[(1S)-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]-2-methylpropanamide
CID 29254434
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]furan-2-carboxamide
CID 42501899
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
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]furan-2-carboxamide
CID 45208455
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-[(4-hydroxy-2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide
CID 42501448
2-methyl-N-[(1S)-1-[7-[(2-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 29258532
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
N-[(1S)-1-[7-[(2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide
CID 26279399

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(CN2CCc3nnc(C(C)NC(=O)C(C)C)n3CC2)c1OC.
What is the InChIKey of 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?
The InChIKey is ZVUOMNWPCBXZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-14(2)21(27)22-15(3)20-24-23-18-9-10-25(11-12-26(18)20)13-16-7-6-8-17(28-4)19(16)29-5/h6-8,14-15H,9-13H2,1-5H3,(H,22,27).
What are the key properties of 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?
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 has a molecular weight of 401.51 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45201433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).