methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-8-carboxylate

C53H69N5O8 — CID 121376396

IUPACmethyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-8-carboxylate
SMILESCOC(=O)c1ccc(OCc2ccccc2)c2c1CN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN(C)C(=O)OC(C)(C)C)(C6)C5)c3C)c(C(=O)OC(C)(C)C)n1)CC2
InChIInChI=1S/C53H69N5O8/c1-35-40(25-54-58(35)34-52-29-50(8)28-51(9,30-52)32-53(31-50,33-52)64-24-23-56(10)47(61)66-49(5,6)7)38-18-20-43(55-44(38)46(60)65-48(2,3)4)57-22-21-37-41(26-57)39(45(59)62-11)17-19-42(37)63-27-36-15-13-12-14-16-36/h12-20,25H,21-24,26-34H2,1-11H3
InChIKeyHEJWMDQUTAGUQD-UHFFFAOYSA-N
MW904.16 g/mol
LogP10.14
Rot. Bonds13

About methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-8-carboxylate

methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-8-carboxylate (PubChem CID 121376396) has the molecular formula C53H69N5O8 and a molecular weight of 904.16 g/mol. Its IUPAC name is methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-8-carboxylate
PubChem CID121376396
Molecular FormulaC53H69N5O8
Molecular Weight904.16 g/mol
Exact Mass903.51
IUPAC Namemethyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-8-carboxylate
SMILESCOC(=O)c1ccc(OCc2ccccc2)c2c1CN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN(C)C(=O)OC(C)(C)C)(C6)C5)c3C)c(C(=O)OC(C)(C)C)n1)CC2
InChIInChI=1S/C53H69N5O8/c1-35-40(25-54-58(35)34-52-29-50(8)28-51(9,30-52)32-53(31-50,33-52)64-24-23-56(10)47(61)66-49(5,6)7)38-18-20-43(55-44(38)46(60)65-48(2,3)4)57-22-21-37-41(26-57)39(45(59)62-11)17-19-42(37)63-27-36-15-13-12-14-16-36/h12-20,25H,21-24,26-34H2,1-11H3
InChIKeyHEJWMDQUTAGUQD-UHFFFAOYSA-N
XLogP10.14
TPSA134.55 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.16
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The IUPAC name of methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-8-carboxylate (CID 121376396) is methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-8-carboxylate.
What is the SMILES notation for methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The canonical SMILES for methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-8-carboxylate is COC(=O)c1ccc(OCc2ccccc2)c2c1CN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN(C)C(=O)OC(C)(C)C)(C6)C5)c3C)c(C(=O)OC(C)(C)C)n1)CC2.
What is the InChIKey of methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The InChIKey is HEJWMDQUTAGUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H69N5O8/c1-35-40(25-54-58(35)34-52-29-50(8)28-51(9,30-52)32-53(31-50,33-52)64-24-23-56(10)47(61)66-49(5,6)7)38-18-20-43(55-44(38)46(60)65-48(2,3)4)57-22-21-37-41(26-57)39(45(59)62-11)17-19-42(37)63-27-36-15-13-12-14-16-36/h12-20,25H,21-24,26-34H2,1-11H3.
What are the key properties of methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-8-carboxylate?
methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-8-carboxylate has a molecular weight of 904.16 g/mol, XLogP of 10.14, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-8-carboxylate is sourced from PubChem (CID 121376396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).