1,6-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde;propan-2-yl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1S,2S)-2-ethenylcyclopropane-1-carboxamide

C39H67N5O9 — CID 142833686

About 1,6-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde;propan-2-yl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1S,2S)-2-ethenylcyclopropane-1-carboxamide

1,6-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde;propan-2-yl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1S,2S)-2-ethenylcyclopropane-1-carboxamide (PubChem CID 142833686) has the molecular formula C39H67N5O9 and a molecular weight of 749.99 g/mol. Its IUPAC name is 1,6-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde;propan-2-yl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1S,2S)-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1,6-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde;propan-2-yl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1S,2S)-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 142833686
• Molecular Formula: C39H67N5O9
• Molecular Weight: 749.99 g/mol
• Exact Mass: 749.49
• IUPAC Name: 1,6-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde;propan-2-yl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1S,2S)-2-ethenylcyclopropane-1-carboxamide
• SMILES: C.C=C[C@@H]1C[C@@H]1C(N)=O.CC(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)(C)C.CC1CC1.COc1ccc2c(OC)nccc2c1.O=CC=O.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C15H27N3O4.C11H11NO2.C6H9NO.C4H8.C2H2O2.CH4.3H2/c1-9(2)22-14(21)17-11(15(3,4)5)13(20)18-8-6-7-10(18)12(16)19;1-13-9-3-4-10-8(7-9)5-6-12-11(10)14-2;1-2-4-3-5(4)6(7)8;1-4-2-3-4;3-1-2-4;;;;/h9-11H,6-8H2,1-5H3,(H2,16,19)(H,17,21);3-7H,1-2H3;2,4-5H,1,3H2,(H2,7,8);4H,2-3H2,1H3;1-2H;1H4;3*1H/t10-,11+;;4-,5+;;;;;;/m0.1....../s1
• InChIKey: WDMJNSXNNAMLPU-ZQWQBRFVSA-N
• XLogP: 5.73
• TPSA: 210.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.99
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde;propan-2-yl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1S,2S)-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of 1,6-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde;propan-2-yl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1S,2S)-2-ethenylcyclopropane-1-carboxamide (CID 142833686) is 1,6-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde;propan-2-yl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1S,2S)-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for 1,6-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde;propan-2-yl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1S,2S)-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for 1,6-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde;propan-2-yl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1S,2S)-2-ethenylcyclopropane-1-carboxamide is C.C=C[C@@H]1C[C@@H]1C(N)=O.CC(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)(C)C.CC1CC1.COc1ccc2c(OC)nccc2c1.O=CC=O.[H][H].[H][H].[H][H].

What is the InChIKey of 1,6-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde;propan-2-yl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1S,2S)-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is WDMJNSXNNAMLPU-ZQWQBRFVSA-N. The full InChI is InChI=1S/C15H27N3O4.C11H11NO2.C6H9NO.C4H8.C2H2O2.CH4.3H2/c1-9(2)22-14(21)17-11(15(3,4)5)13(20)18-8-6-7-10(18)12(16)19;1-13-9-3-4-10-8(7-9)5-6-12-11(10)14-2;1-2-4-3-5(4)6(7)8;1-4-2-3-4;3-1-2-4;;;;/h9-11H,6-8H2,1-5H3,(H2,16,19)(H,17,21);3-7H,1-2H3;2,4-5H,1,3H2,(H2,7,8);4H,2-3H2,1H3;1-2H;1H4;3*1H/t10-,11+;;4-,5+;;;;;;/m0.1....../s1.

What are the key properties of 1,6-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde;propan-2-yl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1S,2S)-2-ethenylcyclopropane-1-carboxamide?

1,6-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde;propan-2-yl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1S,2S)-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 749.99 g/mol, XLogP of 5.73, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,6-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde;propan-2-yl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1S,2S)-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 142833686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).