2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

C20H28N4O2 — CID 95714982

IUPAC2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESCOc1ccc(OC)c([C@H]2CCN(Cc3cc4n(n3)CCCNC4)C2)c1
InChIInChI=1S/C20H28N4O2/c1-25-18-4-5-20(26-2)19(11-18)15-6-9-23(13-15)14-16-10-17-12-21-7-3-8-24(17)22-16/h4-5,10-11,15,21H,3,6-9,12-14H2,1-2H3/t15-/m0/s1
InChIKeySXTAYMOICORYBS-HNNXBMFYSA-N
MW356.47 g/mol
LogP2.38
Rot. Bonds5

About 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (PubChem CID 95714982) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
PubChem CID95714982
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESCOc1ccc(OC)c([C@H]2CCN(Cc3cc4n(n3)CCCNC4)C2)c1
InChIInChI=1S/C20H28N4O2/c1-25-18-4-5-20(26-2)19(11-18)15-6-9-23(13-15)14-16-10-17-12-21-7-3-8-24(17)22-16/h4-5,10-11,15,21H,3,6-9,12-14H2,1-2H3/t15-/m0/s1
InChIKeySXTAYMOICORYBS-HNNXBMFYSA-N
XLogP2.38
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N,N-dimethyl-1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)pyrrolidin-3-amine
CID 95720235
2-[[(3R)-3-(propoxymethyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 95715815
2-[[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 56886042
2-[[(4S)-4-phenylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 95719439
2-[[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-imidazole
CID 50953533
2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methylphenol
CID 95129075
(3S)-3-(2,5-dimethoxyphenyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidine
CID 95134904
2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 95716157
pyridin-3-yl-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-3-yl]methanone
CID 56898784
1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]benzimidazole
CID 135098174
(3R)-3-(2,5-dimethoxyphenyl)-1-(oxan-4-yl)pyrrolidine
CID 95135764
3-(1,3-benzodioxol-5-yl)-5-[[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 28734557

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (CID 95714982) is 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is COc1ccc(OC)c([C@H]2CCN(Cc3cc4n(n3)CCCNC4)C2)c1.
What is the InChIKey of 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The InChIKey is SXTAYMOICORYBS-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-25-18-4-5-20(26-2)19(11-18)15-6-9-23(13-15)14-16-10-17-12-21-7-3-8-24(17)22-16/h4-5,10-11,15,21H,3,6-9,12-14H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine has a molecular weight of 356.47 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 95714982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).