methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate

C19H22N4O3 — CID 50953211

IUPACmethyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCCN(C(=O)[C@H]1Cc3ccccc3CN1)C2
InChIInChI=1S/C19H22N4O3/c1-26-19(25)17-10-15-12-22(7-4-8-23(15)21-17)18(24)16-9-13-5-2-3-6-14(13)11-20-16/h2-3,5-6,10,16,20H,4,7-9,11-12H2,1H3/t16-/m1/s1
InChIKeyMRYZGWPUEGYWMF-MRXNPFEDSA-N
MW354.41 g/mol
LogP1.12
Rot. Bonds2

About methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate

methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (PubChem CID 50953211) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
PubChem CID50953211
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Namemethyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCCN(C(=O)[C@H]1Cc3ccccc3CN1)C2
InChIInChI=1S/C19H22N4O3/c1-26-19(25)17-10-15-12-22(7-4-8-23(15)21-17)18(24)16-9-13-5-2-3-6-14(13)11-20-16/h2-3,5-6,10,16,20H,4,7-9,11-12H2,1H3/t16-/m1/s1
InChIKeyMRYZGWPUEGYWMF-MRXNPFEDSA-N
XLogP1.12
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 43211891
(2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 167934343
azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119261624
(4-methylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 4911281
(4-methoxypiperidin-1-yl)-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 61156076
methyl 5-(quinoline-8-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50981124
(4-methoxypiperidin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119275336
methyl 5-(3-pyridin-3-ylpropanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50949120
N-propan-2-yl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidine-4-carboxamide
CID 75429835
N-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidine-4-carboxamide
CID 119275567
methyl (2R)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylate;hydrochloride
CID 67873772
piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 93101281

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The IUPAC name of methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (CID 50953211) is methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.
What is the SMILES notation for methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The canonical SMILES for methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is COC(=O)c1cc2n(n1)CCCN(C(=O)[C@H]1Cc3ccccc3CN1)C2.
What is the InChIKey of methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The InChIKey is MRYZGWPUEGYWMF-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-26-19(25)17-10-15-12-22(7-4-8-23(15)21-17)18(24)16-9-13-5-2-3-6-14(13)11-20-16/h2-3,5-6,10,16,20H,4,7-9,11-12H2,1H3/t16-/m1/s1.
What are the key properties of methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is sourced from PubChem (CID 50953211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).