N-[2-[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide

C24H30N6O4 — CID 26280459

IUPACN-[2-[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
SMILESCOc1cc(CN2CCc3nnc(CCNC(=O)c4cccnc4)n3CC2)cc(OC)c1OC
InChIInChI=1S/C24H30N6O4/c1-32-19-13-17(14-20(33-2)23(19)34-3)16-29-10-7-22-28-27-21(30(22)12-11-29)6-9-26-24(31)18-5-4-8-25-15-18/h4-5,8,13-15H,6-7,9-12,16H2,1-3H3,(H,26,31)
InChIKeyUNEULVKBKFOQKU-UHFFFAOYSA-N
MW466.54 g/mol
LogP1.73
Rot. Bonds9

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

N-[2-[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide (PubChem CID 26280459) has the molecular formula C24H30N6O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[2-[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
PubChem CID26280459
Molecular FormulaC24H30N6O4
Molecular Weight466.54 g/mol
Exact Mass466.23
IUPAC NameN-[2-[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
SMILESCOc1cc(CN2CCc3nnc(CCNC(=O)c4cccnc4)n3CC2)cc(OC)c1OC
InChIInChI=1S/C24H30N6O4/c1-32-19-13-17(14-20(33-2)23(19)34-3)16-29-10-7-22-28-27-21(30(22)12-11-29)6-9-26-24(31)18-5-4-8-25-15-18/h4-5,8,13-15H,6-7,9-12,16H2,1-3H3,(H,26,31)
InChIKeyUNEULVKBKFOQKU-UHFFFAOYSA-N
XLogP1.73
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

N-[2-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
CID 42272650
N-[2-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
CID 42247286
N-[2-[7-[(3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide
CID 42347720
N-[[7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-4-carboxamide
CID 29211334
N-[2-[7-[(4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methoxybenzamide
CID 56853541
N-[2-[7-[[3-(2-hydroxyethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methoxybenzamide
CID 26348779
N-[2-[7-[(2,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-3-carboxamide
CID 26275867
N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide;hydrochloride
CID 110755852
N-[2-[7-[(4-hydroxy-2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 126465767
N-[3-[(3,4,5-trimethoxybenzoyl)amino]propyl]pyridine-3-carboxamide
CID 108926572
N-[[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide
CID 29086807
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide (CID 26280459) is N-[2-[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide is COc1cc(CN2CCc3nnc(CCNC(=O)c4cccnc4)n3CC2)cc(OC)c1OC.
What is the InChIKey of N-[2-[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide?
The InChIKey is UNEULVKBKFOQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4/c1-32-19-13-17(14-20(33-2)23(19)34-3)16-29-10-7-22-28-27-21(30(22)12-11-29)6-9-26-24(31)18-5-4-8-25-15-18/h4-5,8,13-15H,6-7,9-12,16H2,1-3H3,(H,26,31).
What are the key properties of N-[2-[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide?
N-[2-[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide has a molecular weight of 466.54 g/mol, XLogP of 1.73, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 26280459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).