(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[(Z)-1-methyliminopent-2-en-2-yl]piperidin-1-yl]methanone

C22H29Cl2N3O — CID 177026222

IUPAC(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[(Z)-1-methyliminopent-2-en-2-yl]piperidin-1-yl]methanone
SMILESCC/C=C(\C=N\C)C1CCCN(C(=O)N2CCc3cc(Cl)cc(Cl)c3C2C)C1
InChIInChI=1S/C22H29Cl2N3O/c1-4-6-17(13-25-3)18-7-5-9-26(14-18)22(28)27-10-8-16-11-19(23)12-20(24)21(16)15(27)2/h6,11-13,15,18H,4-5,7-10,14H2,1-3H3/b17-6+,25-13+
InChIKeyKBXWIYOGTOPKQG-ZKWJVHDKSA-N
MW422.40 g/mol
LogP5.78
Rot. Bonds3

About (6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[(Z)-1-methyliminopent-2-en-2-yl]piperidin-1-yl]methanone

(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[(Z)-1-methyliminopent-2-en-2-yl]piperidin-1-yl]methanone (PubChem CID 177026222) has the molecular formula C22H29Cl2N3O and a molecular weight of 422.40 g/mol. Its IUPAC name is (6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[(Z)-1-methyliminopent-2-en-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[(Z)-1-methyliminopent-2-en-2-yl]piperidin-1-yl]methanone
PubChem CID177026222
Molecular FormulaC22H29Cl2N3O
Molecular Weight422.40 g/mol
Exact Mass421.17
IUPAC Name(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[(Z)-1-methyliminopent-2-en-2-yl]piperidin-1-yl]methanone
SMILESCC/C=C(\C=N\C)C1CCCN(C(=O)N2CCc3cc(Cl)cc(Cl)c3C2C)C1
InChIInChI=1S/C22H29Cl2N3O/c1-4-6-17(13-25-3)18-7-5-9-26(14-18)22(28)27-10-8-16-11-19(23)12-20(24)21(16)15(27)2/h6,11-13,15,18H,4-5,7-10,14H2,1-3H3/b17-6+,25-13+
InChIKeyKBXWIYOGTOPKQG-ZKWJVHDKSA-N
XLogP5.78
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.40
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[(Z)-1-methyliminopent-2-en-2-yl]piperidin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

1-[3-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166413068
tert-butyl 6-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate
CID 177026208
tert-butyl (3S)-3-[[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]carbamoyl]piperidine-1-carboxylate
CID 178029823
(2S)-2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)morpholine-4-carboxylic acid
CID 177026097
1-[3-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166413069
methyl (3S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-3-carboxylate
CID 78919362
ethyl 1-(3,5-dichlorobenzoyl)piperidine-3-carboxylate
CID 43404461
1-[3-(5,7-dichloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411232
methyl (3S)-1-(2,4-dichlorobenzoyl)piperidine-3-carboxylate
CID 78919345
N-(2,4-dichlorophenyl)-1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperidine-2-carboxamide
CID 112830933
(3S)-1-(5-ethyl-2-methylmorpholine-4-carbonyl)piperidine-3-carboxylic acid
CID 81126016
(3R)-1-(2-ethylpiperidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81120297

Frequently Asked Questions

What is the IUPAC name of (6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[(Z)-1-methyliminopent-2-en-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (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) is (6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[(Z)-1-methyliminopent-2-en-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[(Z)-1-methyliminopent-2-en-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[(Z)-1-methyliminopent-2-en-2-yl]piperidin-1-yl]methanone is CC/C=C(\C=N\C)C1CCCN(C(=O)N2CCc3cc(Cl)cc(Cl)c3C2C)C1.
What is the InChIKey of (6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[(Z)-1-methyliminopent-2-en-2-yl]piperidin-1-yl]methanone?
The InChIKey is KBXWIYOGTOPKQG-ZKWJVHDKSA-N. The full InChI is InChI=1S/C22H29Cl2N3O/c1-4-6-17(13-25-3)18-7-5-9-26(14-18)22(28)27-10-8-16-11-19(23)12-20(24)21(16)15(27)2/h6,11-13,15,18H,4-5,7-10,14H2,1-3H3/b17-6+,25-13+.
What are the key properties of (6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[(Z)-1-methyliminopent-2-en-2-yl]piperidin-1-yl]methanone?
(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[(Z)-1-methyliminopent-2-en-2-yl]piperidin-1-yl]methanone has a molecular weight of 422.40 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[(Z)-1-methyliminopent-2-en-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 177026222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).