[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;dihydrochloride

C21H28Cl2N4O — CID 154896567

IUPAC[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;dihydrochloride
SMILESCc1cnccc1N1CCCN(C(=O)[C@H]2Cc3ccccc3CN2)CC1.Cl.Cl
InChIInChI=1S/C21H26N4O.2ClH/c1-16-14-22-8-7-20(16)24-9-4-10-25(12-11-24)21(26)19-13-17-5-2-3-6-18(17)15-23-19;;/h2-3,5-8,14,19,23H,4,9-13,15H2,1H3;2*1H/t19-;;/m1../s1
InChIKeyQAOBCRSVJYUCLD-JQDLGSOUSA-N
MW423.39 g/mol
LogP2.99
Rot. Bonds2

About [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;dihydrochloride

[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;dihydrochloride (PubChem CID 154896567) has the molecular formula C21H28Cl2N4O and a molecular weight of 423.39 g/mol. Its IUPAC name is [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;dihydrochloride
PubChem CID154896567
Molecular FormulaC21H28Cl2N4O
Molecular Weight423.39 g/mol
Exact Mass422.16
IUPAC Name[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;dihydrochloride
SMILESCc1cnccc1N1CCCN(C(=O)[C@H]2Cc3ccccc3CN2)CC1.Cl.Cl
InChIInChI=1S/C21H26N4O.2ClH/c1-16-14-22-8-7-20(16)24-9-4-10-25(12-11-24)21(26)19-13-17-5-2-3-6-18(17)15-23-19;;/h2-3,5-8,14,19,23H,4,9-13,15H2,1H3;2*1H/t19-;;/m1../s1
InChIKeyQAOBCRSVJYUCLD-JQDLGSOUSA-N
XLogP2.99
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;dihydrochloride with MolForge

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Related Compounds

azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119261624
azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 43211891
(4-methylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 4911281
2-(1,3-dihydroisoindol-2-yl)-1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone;formic acid
CID 154911934
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone
CID 70756431
piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 93101281
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 70715380
(4-methoxypiperidin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119275336
(1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 103796727
N-propan-2-yl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidine-4-carboxamide
CID 75429835
[4-(3-methyl-4-pyridinyl)piperazin-1-yl]-(2-phenylphenyl)methanone
CID 91767375
1-(2-methylphenyl)-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-2-one
CID 78081955

Frequently Asked Questions

What is the IUPAC name of [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;dihydrochloride?
The IUPAC name of [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;dihydrochloride (CID 154896567) is [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;dihydrochloride.
What is the SMILES notation for [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;dihydrochloride?
The canonical SMILES for [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;dihydrochloride is Cc1cnccc1N1CCCN(C(=O)[C@H]2Cc3ccccc3CN2)CC1.Cl.Cl.
What is the InChIKey of [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;dihydrochloride?
The InChIKey is QAOBCRSVJYUCLD-JQDLGSOUSA-N. The full InChI is InChI=1S/C21H26N4O.2ClH/c1-16-14-22-8-7-20(16)24-9-4-10-25(12-11-24)21(26)19-13-17-5-2-3-6-18(17)15-23-19;;/h2-3,5-8,14,19,23H,4,9-13,15H2,1H3;2*1H/t19-;;/m1../s1.
What are the key properties of [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;dihydrochloride?
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;dihydrochloride has a molecular weight of 423.39 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;dihydrochloride is sourced from PubChem (CID 154896567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).