ethane;(2E,4E,6E)-2-ethenyl-7-(ethylideneamino)-N,6-dimethyl-5-propan-2-ylocta-2,4,6-trien-1-amine;1-fluoro-N-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;methanol

C35H61FN4O4 — CID 171083670

IUPACethane;(2E,4E,6E)-2-ethenyl-7-(ethylideneamino)-N,6-dimethyl-5-propan-2-ylocta-2,4,6-trien-1-amine;1-fluoro-N-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;methanol
SMILESC=C/C(=C\C=C(C(\C)=C(C)\N=C\C)/C(C)C)CNC.CC.CC(C)(C)C(NC(=O)C1(F)CC1)C(=O)N1CCC[C@H]1C=O.CO
InChIInChI=1S/C17H28N2.C15H23FN2O3.C2H6.CH4O/c1-8-16(12-18-7)10-11-17(13(3)4)14(5)15(6)19-9-2;1-14(2,3)11(17-13(21)15(16)6-7-15)12(20)18-8-4-5-10(18)9-19;2*1-2/h8-11,13,18H,1,12H2,2-7H3;9-11H,4-8H2,1-3H3,(H,17,21);1-2H3;2H,1H3/b15-14+,16-10+,17-11+,19-9+;;;/t;10-,11?;;/m.0../s1
InChIKeyPFZKEOJXNZYXNW-NTDSXLFTSA-N
MW620.90 g/mol
LogP6.13
Rot. Bonds11

About ethane;(2E,4E,6E)-2-ethenyl-7-(ethylideneamino)-N,6-dimethyl-5-propan-2-ylocta-2,4,6-trien-1-amine;1-fluoro-N-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;methanol

ethane;(2E,4E,6E)-2-ethenyl-7-(ethylideneamino)-N,6-dimethyl-5-propan-2-ylocta-2,4,6-trien-1-amine;1-fluoro-N-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;methanol (PubChem CID 171083670) has the molecular formula C35H61FN4O4 and a molecular weight of 620.90 g/mol. Its IUPAC name is ethane;(2E,4E,6E)-2-ethenyl-7-(ethylideneamino)-N,6-dimethyl-5-propan-2-ylocta-2,4,6-trien-1-amine;1-fluoro-N-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;methanol.

Molecular Properties

Compound Nameethane;(2E,4E,6E)-2-ethenyl-7-(ethylideneamino)-N,6-dimethyl-5-propan-2-ylocta-2,4,6-trien-1-amine;1-fluoro-N-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;methanol
PubChem CID171083670
Molecular FormulaC35H61FN4O4
Molecular Weight620.90 g/mol
Exact Mass620.47
IUPAC Nameethane;(2E,4E,6E)-2-ethenyl-7-(ethylideneamino)-N,6-dimethyl-5-propan-2-ylocta-2,4,6-trien-1-amine;1-fluoro-N-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;methanol
SMILESC=C/C(=C\C=C(C(\C)=C(C)\N=C\C)/C(C)C)CNC.CC.CC(C)(C)C(NC(=O)C1(F)CC1)C(=O)N1CCC[C@H]1C=O.CO
InChIInChI=1S/C17H28N2.C15H23FN2O3.C2H6.CH4O/c1-8-16(12-18-7)10-11-17(13(3)4)14(5)15(6)19-9-2;1-14(2,3)11(17-13(21)15(16)6-7-15)12(20)18-8-4-5-10(18)9-19;2*1-2/h8-11,13,18H,1,12H2,2-7H3;9-11H,4-8H2,1-3H3,(H,17,21);1-2H3;2H,1H3/b15-14+,16-10+,17-11+,19-9+;;;/t;10-,11?;;/m.0../s1
InChIKeyPFZKEOJXNZYXNW-NTDSXLFTSA-N
XLogP6.13
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.90
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;(2E,4E,6E)-2-ethenyl-7-(ethylideneamino)-N,6-dimethyl-5-propan-2-ylocta-2,4,6-trien-1-amine;1-fluoro-N-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4E,6E)-2-ethenyl-7-(ethylideneamino)-N,6-dimethyl-5-propan-2-ylocta-2,4,6-trien-1-amine;1-fluoro-N-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;methanol?
The IUPAC name of ethane;(2E,4E,6E)-2-ethenyl-7-(ethylideneamino)-N,6-dimethyl-5-propan-2-ylocta-2,4,6-trien-1-amine;1-fluoro-N-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;methanol (CID 171083670) is ethane;(2E,4E,6E)-2-ethenyl-7-(ethylideneamino)-N,6-dimethyl-5-propan-2-ylocta-2,4,6-trien-1-amine;1-fluoro-N-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;methanol.
What is the SMILES notation for ethane;(2E,4E,6E)-2-ethenyl-7-(ethylideneamino)-N,6-dimethyl-5-propan-2-ylocta-2,4,6-trien-1-amine;1-fluoro-N-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;methanol?
The canonical SMILES for ethane;(2E,4E,6E)-2-ethenyl-7-(ethylideneamino)-N,6-dimethyl-5-propan-2-ylocta-2,4,6-trien-1-amine;1-fluoro-N-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;methanol is C=C/C(=C\C=C(C(\C)=C(C)\N=C\C)/C(C)C)CNC.CC.CC(C)(C)C(NC(=O)C1(F)CC1)C(=O)N1CCC[C@H]1C=O.CO.
What is the InChIKey of ethane;(2E,4E,6E)-2-ethenyl-7-(ethylideneamino)-N,6-dimethyl-5-propan-2-ylocta-2,4,6-trien-1-amine;1-fluoro-N-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;methanol?
The InChIKey is PFZKEOJXNZYXNW-NTDSXLFTSA-N. The full InChI is InChI=1S/C17H28N2.C15H23FN2O3.C2H6.CH4O/c1-8-16(12-18-7)10-11-17(13(3)4)14(5)15(6)19-9-2;1-14(2,3)11(17-13(21)15(16)6-7-15)12(20)18-8-4-5-10(18)9-19;2*1-2/h8-11,13,18H,1,12H2,2-7H3;9-11H,4-8H2,1-3H3,(H,17,21);1-2H3;2H,1H3/b15-14+,16-10+,17-11+,19-9+;;;/t;10-,11?;;/m.0../s1.
What are the key properties of ethane;(2E,4E,6E)-2-ethenyl-7-(ethylideneamino)-N,6-dimethyl-5-propan-2-ylocta-2,4,6-trien-1-amine;1-fluoro-N-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;methanol?
ethane;(2E,4E,6E)-2-ethenyl-7-(ethylideneamino)-N,6-dimethyl-5-propan-2-ylocta-2,4,6-trien-1-amine;1-fluoro-N-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;methanol has a molecular weight of 620.90 g/mol, XLogP of 6.13, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4E,6E)-2-ethenyl-7-(ethylideneamino)-N,6-dimethyl-5-propan-2-ylocta-2,4,6-trien-1-amine;1-fluoro-N-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;methanol is sourced from PubChem (CID 171083670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).