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

C50H68FN5O9 — CID 129280667

IUPACmethyl 2-[5-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate
SMILESCOC(=O)c1c(F)ccc2c1CN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)(C6)C5)c3C)c(C(=O)OC(C)(C)C)n1)CC2
InChIInChI=1S/C50H68FN5O9/c1-31-34(33-15-17-37(53-39(33)41(58)63-44(2,3)4)54-19-18-32-14-16-36(51)38(35(32)23-54)40(57)61-13)22-52-56(31)30-49-25-47(11)24-48(12,26-49)28-50(27-47,29-49)62-21-20-55(42(59)64-45(5,6)7)43(60)65-46(8,9)10/h14-17,22H,18-21,23-30H2,1-13H3
InChIKeySMZANULBCHLDMP-UHFFFAOYSA-N
MW902.12 g/mol
LogP10.01
Rot. Bonds10

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

methyl 2-[5-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate (PubChem CID 129280667) has the molecular formula C50H68FN5O9 and a molecular weight of 902.12 g/mol. Its IUPAC name is methyl 2-[5-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate
PubChem CID129280667
Molecular FormulaC50H68FN5O9
Molecular Weight902.12 g/mol
Exact Mass901.50
IUPAC Namemethyl 2-[5-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate
SMILESCOC(=O)c1c(F)ccc2c1CN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)(C6)C5)c3C)c(C(=O)OC(C)(C)C)n1)CC2
InChIInChI=1S/C50H68FN5O9/c1-31-34(33-15-17-37(53-39(33)41(58)63-44(2,3)4)54-19-18-32-14-16-36(51)38(35(32)23-54)40(57)61-13)22-52-56(31)30-49-25-47(11)24-48(12,26-49)28-50(27-47,29-49)62-21-20-55(42(59)64-45(5,6)7)43(60)65-46(8,9)10/h14-17,22H,18-21,23-30H2,1-13H3
InChIKeySMZANULBCHLDMP-UHFFFAOYSA-N
XLogP10.01
TPSA151.62 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.12
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The IUPAC name of methyl 2-[5-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate (CID 129280667) is methyl 2-[5-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate.
What is the SMILES notation for methyl 2-[5-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The canonical SMILES for methyl 2-[5-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate is COC(=O)c1c(F)ccc2c1CN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN(C(=O)OC(C)(C)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-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The InChIKey is SMZANULBCHLDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H68FN5O9/c1-31-34(33-15-17-37(53-39(33)41(58)63-44(2,3)4)54-19-18-32-14-16-36(51)38(35(32)23-54)40(57)61-13)22-52-56(31)30-49-25-47(11)24-48(12,26-49)28-50(27-47,29-49)62-21-20-55(42(59)64-45(5,6)7)43(60)65-46(8,9)10/h14-17,22H,18-21,23-30H2,1-13H3.
What are the key properties of methyl 2-[5-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate?
methyl 2-[5-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate has a molecular weight of 902.12 g/mol, XLogP of 10.01, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate is sourced from PubChem (CID 129280667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).