methyl 2-(2-chloro-6-oxaspiro[2.5]octane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C19H22ClNO4 — CID 166323447

IUPACmethyl 2-(2-chloro-6-oxaspiro[2.5]octane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)C1(Cl)CC12CCOCC2
InChIInChI=1S/C19H22ClNO4/c1-24-16(22)15-10-13-4-2-3-5-14(13)11-21(15)17(23)19(20)12-18(19)6-8-25-9-7-18/h2-5,15H,6-12H2,1H3
InChIKeyKMCFFPPTXLZIKC-UHFFFAOYSA-N
MW363.84 g/mol
LogP2.29
Rot. Bonds2

About methyl 2-(2-chloro-6-oxaspiro[2.5]octane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-(2-chloro-6-oxaspiro[2.5]octane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 166323447) has the molecular formula C19H22ClNO4 and a molecular weight of 363.84 g/mol. Its IUPAC name is methyl 2-(2-chloro-6-oxaspiro[2.5]octane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-6-oxaspiro[2.5]octane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID166323447
Molecular FormulaC19H22ClNO4
Molecular Weight363.84 g/mol
Exact Mass363.12
IUPAC Namemethyl 2-(2-chloro-6-oxaspiro[2.5]octane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)C1(Cl)CC12CCOCC2
InChIInChI=1S/C19H22ClNO4/c1-24-16(22)15-10-13-4-2-3-5-14(13)11-21(15)17(23)19(20)12-18(19)6-8-25-9-7-18/h2-5,15H,6-12H2,1H3
InChIKeyKMCFFPPTXLZIKC-UHFFFAOYSA-N
XLogP2.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.84
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(2-chloro-6-oxaspiro[2.5]octane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
methyl 2-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55411212
methyl (3R)-2-(2-morpholin-4-ylethylcarbamothioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2476653
N,N-dimethylmethanamine;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91526196
methoxymethane;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91129001
methyl 2-(2-iodobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824654
methyl 2-[2-(azepan-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 86908624
methyl 2-[2-(2-bromophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78635873
methyl 2-(2-chloro-5-methylsulfanylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824657
methyl 2-(2-chloro-4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 75402512

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-6-oxaspiro[2.5]octane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(2-chloro-6-oxaspiro[2.5]octane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 166323447) is methyl 2-(2-chloro-6-oxaspiro[2.5]octane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(2-chloro-6-oxaspiro[2.5]octane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(2-chloro-6-oxaspiro[2.5]octane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1C(=O)C1(Cl)CC12CCOCC2.
What is the InChIKey of methyl 2-(2-chloro-6-oxaspiro[2.5]octane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is KMCFFPPTXLZIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO4/c1-24-16(22)15-10-13-4-2-3-5-14(13)11-21(15)17(23)19(20)12-18(19)6-8-25-9-7-18/h2-5,15H,6-12H2,1H3.
What are the key properties of methyl 2-(2-chloro-6-oxaspiro[2.5]octane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-(2-chloro-6-oxaspiro[2.5]octane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 363.84 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-6-oxaspiro[2.5]octane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 166323447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).