3-(2-methoxycarbonyl-3,4-dihydro-2H-chromen-6-yl)prop-2-ynyl 3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H23NO5 — CID 163392751

IUPAC3-(2-methoxycarbonyl-3,4-dihydro-2H-chromen-6-yl)prop-2-ynyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)C1CCc2cc(C#CCOC(=O)N3CCc4ccccc4C3)ccc2O1
InChIInChI=1S/C24H23NO5/c1-28-23(26)22-11-9-19-15-17(8-10-21(19)30-22)5-4-14-29-24(27)25-13-12-18-6-2-3-7-20(18)16-25/h2-3,6-8,10,15,22H,9,11-14,16H2,1H3
InChIKeyDRMRSZJLKULRKD-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.10
Rot. Bonds2

About 3-(2-methoxycarbonyl-3,4-dihydro-2H-chromen-6-yl)prop-2-ynyl 3,4-dihydro-1H-isoquinoline-2-carboxylate

3-(2-methoxycarbonyl-3,4-dihydro-2H-chromen-6-yl)prop-2-ynyl 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 163392751) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is 3-(2-methoxycarbonyl-3,4-dihydro-2H-chromen-6-yl)prop-2-ynyl 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name3-(2-methoxycarbonyl-3,4-dihydro-2H-chromen-6-yl)prop-2-ynyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID163392751
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name3-(2-methoxycarbonyl-3,4-dihydro-2H-chromen-6-yl)prop-2-ynyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)C1CCc2cc(C#CCOC(=O)N3CCc4ccccc4C3)ccc2O1
InChIInChI=1S/C24H23NO5/c1-28-23(26)22-11-9-19-15-17(8-10-21(19)30-22)5-4-14-29-24(27)25-13-12-18-6-2-3-7-20(18)16-25/h2-3,6-8,10,15,22H,9,11-14,16H2,1H3
InChIKeyDRMRSZJLKULRKD-UHFFFAOYSA-N
XLogP3.10
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)prop-1-ynyl]-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 163392665
6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 163392650
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propanoic acid
CID 56992670
benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133059107
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 5008753
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2487738
2-methylpropyl 3,4-dihydro-2H-chromene-2-carboxylate
CID 11031797
amino 3,4-dihydro-2H-chromene-2-carboxylate
CID 59060293
(3-fluorophenyl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66653977
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861710
ethyl 6-acetamido-3,4-dihydro-2H-chromene-2-carboxylate
CID 22471902

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxycarbonyl-3,4-dihydro-2H-chromen-6-yl)prop-2-ynyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 3-(2-methoxycarbonyl-3,4-dihydro-2H-chromen-6-yl)prop-2-ynyl 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 163392751) is 3-(2-methoxycarbonyl-3,4-dihydro-2H-chromen-6-yl)prop-2-ynyl 3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 3-(2-methoxycarbonyl-3,4-dihydro-2H-chromen-6-yl)prop-2-ynyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 3-(2-methoxycarbonyl-3,4-dihydro-2H-chromen-6-yl)prop-2-ynyl 3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)C1CCc2cc(C#CCOC(=O)N3CCc4ccccc4C3)ccc2O1.
What is the InChIKey of 3-(2-methoxycarbonyl-3,4-dihydro-2H-chromen-6-yl)prop-2-ynyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is DRMRSZJLKULRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5/c1-28-23(26)22-11-9-19-15-17(8-10-21(19)30-22)5-4-14-29-24(27)25-13-12-18-6-2-3-7-20(18)16-25/h2-3,6-8,10,15,22H,9,11-14,16H2,1H3.
What are the key properties of 3-(2-methoxycarbonyl-3,4-dihydro-2H-chromen-6-yl)prop-2-ynyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
3-(2-methoxycarbonyl-3,4-dihydro-2H-chromen-6-yl)prop-2-ynyl 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxycarbonyl-3,4-dihydro-2H-chromen-6-yl)prop-2-ynyl 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 163392751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).