N,N-diethylethanamine;propan-2-yl carbonochloridate;bis(propan-2-yl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate);2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C80H111ClF3N7O13 — CID 158981573

IUPACN,N-diethylethanamine;propan-2-yl carbonochloridate;bis(propan-2-yl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate);2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(C)OC(=O)Cl.CCN(CC)CC.COc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)C(F)(F)F)[C@H]2C(C)C.COc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)OC(C)C)[C@H]2C(C)C.COc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)OC(C)C)[C@H]2C(C)C
InChIInChI=1S/2C24H32N2O4.C22H25F3N2O3.C6H15N.C4H7ClO2/c2*1-15(2)23-20-9-8-19(29-14-21-22(28-6)10-7-17(5)25-21)13-18(20)11-12-26(23)24(27)30-16(3)4;1-13(2)20-17-7-6-16(30-12-18-19(29-4)8-5-14(3)26-18)11-15(17)9-10-27(20)21(28)22(23,24)25;1-4-7(5-2)6-3;1-3(2)7-4(5)6/h2*7-10,13,15-16,23H,11-12,14H2,1-6H3;5-8,11,13,20H,9-10,12H2,1-4H3;4-6H2,1-3H3;3H,1-2H3/t2*23-;20-;;/m000../s1
InChIKeyJPBLGUUBSNCVGM-NKFIIIJWSA-N
MW1471.25 g/mol
LogP17.90
Rot. Bonds21

About N,N-diethylethanamine;propan-2-yl carbonochloridate;bis(propan-2-yl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate);2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

N,N-diethylethanamine;propan-2-yl carbonochloridate;bis(propan-2-yl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate);2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 158981573) has the molecular formula C80H111ClF3N7O13 and a molecular weight of 1471.25 g/mol. Its IUPAC name is N,N-diethylethanamine;propan-2-yl carbonochloridate;bis(propan-2-yl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate);2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound NameN,N-diethylethanamine;propan-2-yl carbonochloridate;bis(propan-2-yl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate);2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID158981573
Molecular FormulaC80H111ClF3N7O13
Molecular Weight1471.25 g/mol
Exact Mass1469.79
IUPAC NameN,N-diethylethanamine;propan-2-yl carbonochloridate;bis(propan-2-yl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate);2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(C)OC(=O)Cl.CCN(CC)CC.COc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)C(F)(F)F)[C@H]2C(C)C.COc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)OC(C)C)[C@H]2C(C)C.COc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)OC(C)C)[C@H]2C(C)C
InChIInChI=1S/2C24H32N2O4.C22H25F3N2O3.C6H15N.C4H7ClO2/c2*1-15(2)23-20-9-8-19(29-14-21-22(28-6)10-7-17(5)25-21)13-18(20)11-12-26(23)24(27)30-16(3)4;1-13(2)20-17-7-6-16(30-12-18-19(29-4)8-5-14(3)26-18)11-15(17)9-10-27(20)21(28)22(23,24)25;1-4-7(5-2)6-3;1-3(2)7-4(5)6/h2*7-10,13,15-16,23H,11-12,14H2,1-6H3;5-8,11,13,20H,9-10,12H2,1-4H3;4-6H2,1-3H3;3H,1-2H3/t2*23-;20-;;/m000../s1
InChIKeyJPBLGUUBSNCVGM-NKFIIIJWSA-N
XLogP17.90
TPSA202.98 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001471.25
LogP ≤ 517.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze N,N-diethylethanamine;propan-2-yl carbonochloridate;bis(propan-2-yl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate);2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Related Compounds

2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methylpyridin-2-yl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 58858177
tert-butyl 6-[(3-methoxy-6-methylpyridin-2-yl)methoxy]-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58858198
tert-butyl 6-[(3-methoxy-6-methylpyridin-2-yl)methoxy]-1-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58858232
2,2-difluoro-1-[(1S)-6-[(3-methoxy-6-methylpyridin-2-yl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 59457917
2,2,2-trifluoro-1-[6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 72445652
(5-Fluoropyridin-3-yl) 4-[[4-[1-[3-[[4-(5-fluoropyridin-3-yl)oxycarbonylpiperazin-1-yl]methyl]-4-(trifluoromethyl)pyridin-2-yl]propan-2-yloxy]-2-methylphenyl]methyl]piperazine-1-carboxylate
CID 139493112
1-[1-(2-fluoropropan-2-yl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethylbutan-1-one
CID 143447289
tert-butyl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 158738133
N,N-diethylethanamine;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2-methylpropanoyl chloride;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 159427675
2,2-difluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethylbutan-1-one;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylbutan-1-one;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-phenylpropan-1-one;methyl (1R)-2-(2,2-difluoropropanoyl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 160567610
tert-butyl 1-butan-2-yl-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-methoxy-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1S)-6-[(3-methoxy-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162248049
(2-methyl-3-oxobutan-2-yl) (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 16222958

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;propan-2-yl carbonochloridate;bis(propan-2-yl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate);2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of N,N-diethylethanamine;propan-2-yl carbonochloridate;bis(propan-2-yl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate);2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 158981573) is N,N-diethylethanamine;propan-2-yl carbonochloridate;bis(propan-2-yl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate);2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for N,N-diethylethanamine;propan-2-yl carbonochloridate;bis(propan-2-yl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate);2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for N,N-diethylethanamine;propan-2-yl carbonochloridate;bis(propan-2-yl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate);2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC(C)OC(=O)Cl.CCN(CC)CC.COc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)C(F)(F)F)[C@H]2C(C)C.COc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)OC(C)C)[C@H]2C(C)C.COc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)OC(C)C)[C@H]2C(C)C.
What is the InChIKey of N,N-diethylethanamine;propan-2-yl carbonochloridate;bis(propan-2-yl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate);2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is JPBLGUUBSNCVGM-NKFIIIJWSA-N. The full InChI is InChI=1S/2C24H32N2O4.C22H25F3N2O3.C6H15N.C4H7ClO2/c2*1-15(2)23-20-9-8-19(29-14-21-22(28-6)10-7-17(5)25-21)13-18(20)11-12-26(23)24(27)30-16(3)4;1-13(2)20-17-7-6-16(30-12-18-19(29-4)8-5-14(3)26-18)11-15(17)9-10-27(20)21(28)22(23,24)25;1-4-7(5-2)6-3;1-3(2)7-4(5)6/h2*7-10,13,15-16,23H,11-12,14H2,1-6H3;5-8,11,13,20H,9-10,12H2,1-4H3;4-6H2,1-3H3;3H,1-2H3/t2*23-;20-;;/m000../s1.
What are the key properties of N,N-diethylethanamine;propan-2-yl carbonochloridate;bis(propan-2-yl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate);2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
N,N-diethylethanamine;propan-2-yl carbonochloridate;bis(propan-2-yl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate);2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 1471.25 g/mol, XLogP of 17.90, 21 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;propan-2-yl carbonochloridate;bis(propan-2-yl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate);2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 158981573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).