tert-butyl 6-[[2-[6-[(2R)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[2-[6-[(2S)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane

C76H96N6O12 — CID 145004417

IUPACtert-butyl 6-[[2-[6-[(2R)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[2-[6-[(2S)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane
SMILESCC.CCOC[C@@H]1C(C(=O)OC)=CCN1c1cccc(-c2cccc(C)c2OCc2cc(C)c3c(c2)CCN(C(=O)OC(C)(C)C)C3)n1.CCOC[C@H]1C(C(=O)OC)=CCN1c1cccc(-c2cccc(C)c2OCc2cc(C)c3c(c2)CCN(C(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/2C37H45N3O6.C2H6/c2*1-8-44-23-32-29(35(41)43-7)16-18-40(32)33-14-10-13-31(38-33)28-12-9-11-24(2)34(28)45-22-26-19-25(3)30-21-39(17-15-27(30)20-26)36(42)46-37(4,5)6;1-2/h2*9-14,16,19-20,32H,8,15,17-18,21-23H2,1-7H3;1-2H3/t2*32-;/m10./s1
InChIKeyJMTXDOWRMILRQD-FFCVRHOOSA-N
MW1285.63 g/mol
LogP14.15
Rot. Bonds18

About tert-butyl 6-[[2-[6-[(2R)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[2-[6-[(2S)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane

tert-butyl 6-[[2-[6-[(2R)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[2-[6-[(2S)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane (PubChem CID 145004417) has the molecular formula C76H96N6O12 and a molecular weight of 1285.63 g/mol. Its IUPAC name is tert-butyl 6-[[2-[6-[(2R)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[2-[6-[(2S)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 6-[[2-[6-[(2R)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[2-[6-[(2S)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane
PubChem CID145004417
Molecular FormulaC76H96N6O12
Molecular Weight1285.63 g/mol
Exact Mass1284.71
IUPAC Nametert-butyl 6-[[2-[6-[(2R)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[2-[6-[(2S)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane
SMILESCC.CCOC[C@@H]1C(C(=O)OC)=CCN1c1cccc(-c2cccc(C)c2OCc2cc(C)c3c(c2)CCN(C(=O)OC(C)(C)C)C3)n1.CCOC[C@H]1C(C(=O)OC)=CCN1c1cccc(-c2cccc(C)c2OCc2cc(C)c3c(c2)CCN(C(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/2C37H45N3O6.C2H6/c2*1-8-44-23-32-29(35(41)43-7)16-18-40(32)33-14-10-13-31(38-33)28-12-9-11-24(2)34(28)45-22-26-19-25(3)30-21-39(17-15-27(30)20-26)36(42)46-37(4,5)6;1-2/h2*9-14,16,19-20,32H,8,15,17-18,21-23H2,1-7H3;1-2H3/t2*32-;/m10./s1
InChIKeyJMTXDOWRMILRQD-FFCVRHOOSA-N
XLogP14.15
TPSA180.86 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.63
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[[2-[6-[(2R)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[2-[6-[(2S)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[2-[6-[(2R)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[2-[6-[(2S)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane?
The IUPAC name of tert-butyl 6-[[2-[6-[(2R)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[2-[6-[(2S)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane (CID 145004417) is tert-butyl 6-[[2-[6-[(2R)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[2-[6-[(2S)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane.
What is the SMILES notation for tert-butyl 6-[[2-[6-[(2R)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[2-[6-[(2S)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane?
The canonical SMILES for tert-butyl 6-[[2-[6-[(2R)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[2-[6-[(2S)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane is CC.CCOC[C@@H]1C(C(=O)OC)=CCN1c1cccc(-c2cccc(C)c2OCc2cc(C)c3c(c2)CCN(C(=O)OC(C)(C)C)C3)n1.CCOC[C@H]1C(C(=O)OC)=CCN1c1cccc(-c2cccc(C)c2OCc2cc(C)c3c(c2)CCN(C(=O)OC(C)(C)C)C3)n1.
What is the InChIKey of tert-butyl 6-[[2-[6-[(2R)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[2-[6-[(2S)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane?
The InChIKey is JMTXDOWRMILRQD-FFCVRHOOSA-N. The full InChI is InChI=1S/2C37H45N3O6.C2H6/c2*1-8-44-23-32-29(35(41)43-7)16-18-40(32)33-14-10-13-31(38-33)28-12-9-11-24(2)34(28)45-22-26-19-25(3)30-21-39(17-15-27(30)20-26)36(42)46-37(4,5)6;1-2/h2*9-14,16,19-20,32H,8,15,17-18,21-23H2,1-7H3;1-2H3/t2*32-;/m10./s1.
What are the key properties of tert-butyl 6-[[2-[6-[(2R)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[2-[6-[(2S)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane?
tert-butyl 6-[[2-[6-[(2R)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[2-[6-[(2S)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane has a molecular weight of 1285.63 g/mol, XLogP of 14.15, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[2-[6-[(2R)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[2-[6-[(2S)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane is sourced from PubChem (CID 145004417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).