(4-aminooxan-2-yl)-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride

C16H21Cl3N2O2 — CID 177026163

IUPAC(4-aminooxan-2-yl)-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride
SMILESC[C@H]1c2c(Cl)cc(Cl)cc2CCN1C(=O)C1CC(N)CCO1.Cl
InChIInChI=1S/C16H20Cl2N2O2.ClH/c1-9-15-10(6-11(17)7-13(15)18)2-4-20(9)16(21)14-8-12(19)3-5-22-14;/h6-7,9,12,14H,2-5,8,19H2,1H3;1H/t9-,12?,14?;/m0./s1
InChIKeyXMCNSVSKVAMXOA-KAJRBELISA-N
MW379.72 g/mol
LogP3.37
Rot. Bonds1

About (4-aminooxan-2-yl)-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride

(4-aminooxan-2-yl)-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride (PubChem CID 177026163) has the molecular formula C16H21Cl3N2O2 and a molecular weight of 379.72 g/mol. Its IUPAC name is (4-aminooxan-2-yl)-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-aminooxan-2-yl)-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride
PubChem CID177026163
Molecular FormulaC16H21Cl3N2O2
Molecular Weight379.72 g/mol
Exact Mass378.07
IUPAC Name(4-aminooxan-2-yl)-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride
SMILESC[C@H]1c2c(Cl)cc(Cl)cc2CCN1C(=O)C1CC(N)CCO1.Cl
InChIInChI=1S/C16H20Cl2N2O2.ClH/c1-9-15-10(6-11(17)7-13(15)18)2-4-20(9)16(21)14-8-12(19)3-5-22-14;/h6-7,9,12,14H,2-5,8,19H2,1H3;1H/t9-,12?,14?;/m0./s1
InChIKeyXMCNSVSKVAMXOA-KAJRBELISA-N
XLogP3.37
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.72
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-aminooxan-2-yl)-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)morpholine-4-carboxylic acid
CID 177026097
1-[3-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166413068
(4-aminooxan-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 163402060
tert-butyl 6-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate
CID 177026208
(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[(Z)-1-methyliminopent-2-en-2-yl]piperidin-1-yl]methanone
CID 177026222
6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylic acid
CID 178029102
5,7-dichloro-2,3-dihydro-1H-indene-1-carboxylic acid
CID 71239467
(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-morpholin-2-ylmethanone
CID 119813557
6-[[2-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-1-oxo-2H-isoquinoline-4-carboxamide
CID 178029806
7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-1-methylquinazoline-2,4-dione
CID 178029743
6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-(hydroxymethyl)-2H-isoquinolin-1-one
CID 178029307
7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-[(2S)-morpholin-2-yl]-3H-quinazolin-4-one
CID 178029275

Frequently Asked Questions

What is the IUPAC name of (4-aminooxan-2-yl)-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride?
The IUPAC name of (4-aminooxan-2-yl)-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride (CID 177026163) is (4-aminooxan-2-yl)-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride.
What is the SMILES notation for (4-aminooxan-2-yl)-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride?
The canonical SMILES for (4-aminooxan-2-yl)-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride is C[C@H]1c2c(Cl)cc(Cl)cc2CCN1C(=O)C1CC(N)CCO1.Cl.
What is the InChIKey of (4-aminooxan-2-yl)-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride?
The InChIKey is XMCNSVSKVAMXOA-KAJRBELISA-N. The full InChI is InChI=1S/C16H20Cl2N2O2.ClH/c1-9-15-10(6-11(17)7-13(15)18)2-4-20(9)16(21)14-8-12(19)3-5-22-14;/h6-7,9,12,14H,2-5,8,19H2,1H3;1H/t9-,12?,14?;/m0./s1.
What are the key properties of (4-aminooxan-2-yl)-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride?
(4-aminooxan-2-yl)-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride has a molecular weight of 379.72 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminooxan-2-yl)-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride is sourced from PubChem (CID 177026163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).