2-methoxy-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one

C24H30N4O3S — CID 142566886

IUPAC2-methoxy-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCNCC[C@H](Oc1ccc(CN2CCCn3nc(OC)cc3C2=O)c(C)c1)c1cccs1
InChIInChI=1S/C24H30N4O3S/c1-17-14-19(31-21(9-10-25-2)22-6-4-13-32-22)8-7-18(17)16-27-11-5-12-28-20(24(27)29)15-23(26-28)30-3/h4,6-8,13-15,21,25H,5,9-12,16H2,1-3H3/t21-/m0/s1
InChIKeyLNRBORXMZJPWTB-NRFANRHFSA-N
MW454.60 g/mol
LogP4.04
Rot. Bonds9

About 2-methoxy-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one

2-methoxy-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one (PubChem CID 142566886) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 2-methoxy-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name2-methoxy-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
PubChem CID142566886
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name2-methoxy-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCNCC[C@H](Oc1ccc(CN2CCCn3nc(OC)cc3C2=O)c(C)c1)c1cccs1
InChIInChI=1S/C24H30N4O3S/c1-17-14-19(31-21(9-10-25-2)22-6-4-13-32-22)8-7-18(17)16-27-11-5-12-28-20(24(27)29)15-23(26-28)30-3/h4,6-8,13-15,21,25H,5,9-12,16H2,1-3H3/t21-/m0/s1
InChIKeyLNRBORXMZJPWTB-NRFANRHFSA-N
XLogP4.04
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-ethyl-1-methyl-N-{2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-1H-pyrazole-5-carboxamide
CID 45165970
US11401270, Example 144
CID 142567032
US9957261, Example 85
CID 118694794
US11401270, Example 124
CID 142566906
US11401270, Example 104
CID 142567067
N-(4-methoxybenzyl)-2-[4-oxo-2-(thiophen-2-yl)pyrazolo[1,5-d][1,2,4]triazin-5(4H)-yl]acetamide
CID 16016730
N-(3-methoxybenzyl)-2-[4-oxo-2-(thiophen-2-yl)pyrazolo[1,5-d][1,2,4]triazin-5(4H)-yl]acetamide
CID 16016732
2-[4-Oxo-2-(thiophen-2-YL)-4H,5H-pyrazolo[1,5-D][1,2,4]triazin-5-YL]-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide
CID 16016753
2-(3-Methoxyphenyl)-5-(thiophene-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepine
CID 53186265
N-{2-[2-(4-Methoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]ethyl}-3-methylthiophene-2-carboxamide
CID 91892678
N-{2-[2-(4-Methoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]ethyl}thiophene-3-carboxamide
CID 91892680
N-{2-[2-(4-Methoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]ethyl}-2-(thiophen-3-YL)acetamide
CID 91892688

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The IUPAC name of 2-methoxy-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one (CID 142566886) is 2-methoxy-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one.
What is the SMILES notation for 2-methoxy-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The canonical SMILES for 2-methoxy-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one is CNCC[C@H](Oc1ccc(CN2CCCn3nc(OC)cc3C2=O)c(C)c1)c1cccs1.
What is the InChIKey of 2-methoxy-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The InChIKey is LNRBORXMZJPWTB-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-17-14-19(31-21(9-10-25-2)22-6-4-13-32-22)8-7-18(17)16-27-11-5-12-28-20(24(27)29)15-23(26-28)30-3/h4,6-8,13-15,21,25H,5,9-12,16H2,1-3H3/t21-/m0/s1.
What are the key properties of 2-methoxy-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
2-methoxy-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one has a molecular weight of 454.60 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one is sourced from PubChem (CID 142566886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).