(Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C49H60F3N7O6 — CID 171064214

About (Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

(Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171064214) has the molecular formula C49H60F3N7O6 and a molecular weight of 900.06 g/mol. Its IUPAC name is (Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: (Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171064214
• Molecular Formula: C49H60F3N7O6
• Molecular Weight: 900.06 g/mol
• Exact Mass: 899.46
• IUPAC Name: (Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)OC)nc(=O)[nH]c4c3F)c12.C/C=C(\C=C/CC)C[C@@H](C=O)N(C)C.C[C@@]12CCCN1C[C@H](F)C2
• InChI: InChI=1S/C29H25F2N5O5.C12H21NO.C8H14FN/c1-4-19-22(30)8-5-15-9-18(37)10-20(23(15)19)25-24(31)26-21(11-32-25)27(34-28(38)33-26)35-12-16-6-7-17(13-35)36(16)29(39)41-14(2)40-3;1-5-7-8-11(6-2)9-12(10-14)13(3)4;1-8-3-2-4-10(8)6-7(9)5-8/h1,5,8-11,14,16-17,37H,6-7,12-13H2,2-3H3,(H,33,34,38);6-8,10,12H,5,9H2,1-4H3;7H,2-6H2,1H3/b;8-7-,11-6+;/t;12-;7-,8+/m.01/s1
• InChIKey: MCHIARWXWSCOHW-HITWEAIUSA-N
• XLogP: 7.89
• TPSA: 144.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.06
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of (Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171064214) is (Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for (Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for (Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)OC)nc(=O)[nH]c4c3F)c12.C/C=C(\C=C/CC)C[C@@H](C=O)N(C)C.C[C@@]12CCCN1C[C@H](F)C2.

What is the InChIKey of (Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is MCHIARWXWSCOHW-HITWEAIUSA-N. The full InChI is InChI=1S/C29H25F2N5O5.C12H21NO.C8H14FN/c1-4-19-22(30)8-5-15-9-18(37)10-20(23(15)19)25-24(31)26-21(11-32-25)27(34-28(38)33-26)35-12-16-6-7-17(13-35)36(16)29(39)41-14(2)40-3;1-5-7-8-11(6-2)9-12(10-14)13(3)4;1-8-3-2-4-10(8)6-7(9)5-8/h1,5,8-11,14,16-17,37H,6-7,12-13H2,2-3H3,(H,33,34,38);6-8,10,12H,5,9H2,1-4H3;7H,2-6H2,1H3/b;8-7-,11-6+;/t;12-;7-,8+/m.01/s1.

What are the key properties of (Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

(Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 900.06 g/mol, XLogP of 7.89, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171064214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).