methyl (3S)-2-[(3-methoxy-3-oxopropyl)-prop-2-ynylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C19H22N2O5 — CID 22817804

IUPACmethyl (3S)-2-[(3-methoxy-3-oxopropyl)-prop-2-ynylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESC#CCN(CCC(=O)OC)C(=O)N1Cc2ccccc2C[C@H]1C(=O)OC
InChIInChI=1S/C19H22N2O5/c1-4-10-20(11-9-17(22)25-2)19(24)21-13-15-8-6-5-7-14(15)12-16(21)18(23)26-3/h1,5-8,16H,9-13H2,2-3H3/t16-/m0/s1
InChIKeyNXCDIRHYNOCLCC-INIZCTEOSA-N
MW358.39 g/mol
LogP1.20
Rot. Bonds5

About methyl (3S)-2-[(3-methoxy-3-oxopropyl)-prop-2-ynylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3S)-2-[(3-methoxy-3-oxopropyl)-prop-2-ynylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 22817804) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is methyl (3S)-2-[(3-methoxy-3-oxopropyl)-prop-2-ynylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-[(3-methoxy-3-oxopropyl)-prop-2-ynylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID22817804
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Namemethyl (3S)-2-[(3-methoxy-3-oxopropyl)-prop-2-ynylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESC#CCN(CCC(=O)OC)C(=O)N1Cc2ccccc2C[C@H]1C(=O)OC
InChIInChI=1S/C19H22N2O5/c1-4-10-20(11-9-17(22)25-2)19(24)21-13-15-8-6-5-7-14(15)12-16(21)18(23)26-3/h1,5-8,16H,9-13H2,2-3H3/t16-/m0/s1
InChIKeyNXCDIRHYNOCLCC-INIZCTEOSA-N
XLogP1.20
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3S)-2-[(3-methoxy-3-oxopropyl)-prop-2-ynylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

2-[ethyl-(3-methoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 13191503
[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid
CID 139684488
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943
methyl (3S)-2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70245446
methyl 2-[2-(azepan-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 86908624
methyl (3R)-2-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8693763
methyl 2-[2-[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70057574
N,N-dimethylmethanamine;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91526196
methyl 2-[2-[methyl(2-phenoxyethyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 47010808
methoxymethane;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91129001

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[(3-methoxy-3-oxopropyl)-prop-2-ynylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3S)-2-[(3-methoxy-3-oxopropyl)-prop-2-ynylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 22817804) is methyl (3S)-2-[(3-methoxy-3-oxopropyl)-prop-2-ynylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-[(3-methoxy-3-oxopropyl)-prop-2-ynylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3S)-2-[(3-methoxy-3-oxopropyl)-prop-2-ynylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is C#CCN(CCC(=O)OC)C(=O)N1Cc2ccccc2C[C@H]1C(=O)OC.
What is the InChIKey of methyl (3S)-2-[(3-methoxy-3-oxopropyl)-prop-2-ynylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is NXCDIRHYNOCLCC-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-4-10-20(11-9-17(22)25-2)19(24)21-13-15-8-6-5-7-14(15)12-16(21)18(23)26-3/h1,5-8,16H,9-13H2,2-3H3/t16-/m0/s1.
What are the key properties of methyl (3S)-2-[(3-methoxy-3-oxopropyl)-prop-2-ynylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3S)-2-[(3-methoxy-3-oxopropyl)-prop-2-ynylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-[(3-methoxy-3-oxopropyl)-prop-2-ynylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 22817804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).