(3S,4R,8R,9S,10R)-9-(4-bromophenyl)-10-ethyl-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;(1S,4R,5S,6R,10R)-5-(4-bromophenyl)-4-ethyl-N-(4-methoxyphenyl)-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;(1S,4R,5S,6R,10R)-4-ethyl-N-(4-methoxyphenyl)-5-[4-(2-phenylethynyl)phenyl]-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;ethynylbenzene

C92H105Br2N9O12 — CID 160855120

About (3S,4R,8R,9S,10R)-9-(4-bromophenyl)-10-ethyl-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;(1S,4R,5S,6R,10R)-5-(4-bromophenyl)-4-ethyl-N-(4-methoxyphenyl)-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;(1S,4R,5S,6R,10R)-4-ethyl-N-(4-methoxyphenyl)-5-[4-(2-phenylethynyl)phenyl]-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;ethynylbenzene

(3S,4R,8R,9S,10R)-9-(4-bromophenyl)-10-ethyl-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;(1S,4R,5S,6R,10R)-5-(4-bromophenyl)-4-ethyl-N-(4-methoxyphenyl)-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;(1S,4R,5S,6R,10R)-4-ethyl-N-(4-methoxyphenyl)-5-[4-(2-phenylethynyl)phenyl]-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;ethynylbenzene (PubChem CID 160855120) has the molecular formula C92H105Br2N9O12 and a molecular weight of 1688.71 g/mol. Its IUPAC name is (3S,4R,8R,9S,10R)-9-(4-bromophenyl)-10-ethyl-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;(1S,4R,5S,6R,10R)-5-(4-bromophenyl)-4-ethyl-N-(4-methoxyphenyl)-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;(1S,4R,5S,6R,10R)-4-ethyl-N-(4-methoxyphenyl)-5-[4-(2-phenylethynyl)phenyl]-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;ethynylbenzene.

Molecular Properties

• Compound Name: (3S,4R,8R,9S,10R)-9-(4-bromophenyl)-10-ethyl-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;(1S,4R,5S,6R,10R)-5-(4-bromophenyl)-4-ethyl-N-(4-methoxyphenyl)-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;(1S,4R,5S,6R,10R)-4-ethyl-N-(4-methoxyphenyl)-5-[4-(2-phenylethynyl)phenyl]-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;ethynylbenzene
• PubChem CID: 160855120
• Molecular Formula: C92H105Br2N9O12
• Molecular Weight: 1688.71 g/mol
• Exact Mass: 1685.62
• IUPAC Name: (3S,4R,8R,9S,10R)-9-(4-bromophenyl)-10-ethyl-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;(1S,4R,5S,6R,10R)-5-(4-bromophenyl)-4-ethyl-N-(4-methoxyphenyl)-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;(1S,4R,5S,6R,10R)-4-ethyl-N-(4-methoxyphenyl)-5-[4-(2-phenylethynyl)phenyl]-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;ethynylbenzene
• SMILES: C#Cc1ccccc1.CC[C@@H]1[C@H](c2ccc(Br)cc2)[C@@H]2CN(C(=O)Nc3ccc(OC)cc3)C[C@@H](O)[C@@H](O)CN12.CC[C@@H]1[C@H](c2ccc(Br)cc2)[C@@H]2CN(C(=O)Nc3ccc(OC)cc3)C[C@H]3OCCO[C@H]3CN12.CC[C@@H]1[C@H](c2ccc(C#Cc3ccccc3)cc2)[C@@H]2CN(C(=O)Nc3ccc(OC)cc3)C[C@H]3OCCO[C@H]3CN12
• InChI: InChI=1S/C34H37N3O4.C26H32BrN3O4.C24H30BrN3O4.C8H6/c1-3-29-33(26-13-11-25(12-14-26)10-9-24-7-5-4-6-8-24)30-21-36(22-31-32(23-37(29)30)41-20-19-40-31)34(38)35-27-15-17-28(39-2)18-16-27;1-3-21-25(17-4-6-18(27)7-5-17)22-14-29(15-23-24(16-30(21)22)34-13-12-33-23)26(31)28-19-8-10-20(32-2)11-9-19;1-3-19-23(15-4-6-16(25)7-5-15)20-12-27(13-21(29)22(30)14-28(19)20)24(31)26-17-8-10-18(32-2)11-9-17;1-2-8-6-4-3-5-7-8/h4-8,11-18,29-33H,3,19-23H2,1-2H3,(H,35,38);4-11,21-25H,3,12-16H2,1-2H3,(H,28,31);4-11,19-23,29-30H,3,12-14H2,1-2H3,(H,26,31);1,3-7H/t29-,30+,31-,32+,33+;21-,22+,23-,24+,25+;19-,20+,21-,22+,23+;/m111./s1
• InChIKey: SJTKEQYNHXPDLC-INIJCVPZSA-N
• XLogP: 14.25
• TPSA: 211.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1688.71
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,8R,9S,10R)-9-(4-bromophenyl)-10-ethyl-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;(1S,4R,5S,6R,10R)-5-(4-bromophenyl)-4-ethyl-N-(4-methoxyphenyl)-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;(1S,4R,5S,6R,10R)-4-ethyl-N-(4-methoxyphenyl)-5-[4-(2-phenylethynyl)phenyl]-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;ethynylbenzene?

The IUPAC name of (3S,4R,8R,9S,10R)-9-(4-bromophenyl)-10-ethyl-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;(1S,4R,5S,6R,10R)-5-(4-bromophenyl)-4-ethyl-N-(4-methoxyphenyl)-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;(1S,4R,5S,6R,10R)-4-ethyl-N-(4-methoxyphenyl)-5-[4-(2-phenylethynyl)phenyl]-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;ethynylbenzene (CID 160855120) is (3S,4R,8R,9S,10R)-9-(4-bromophenyl)-10-ethyl-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;(1S,4R,5S,6R,10R)-5-(4-bromophenyl)-4-ethyl-N-(4-methoxyphenyl)-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;(1S,4R,5S,6R,10R)-4-ethyl-N-(4-methoxyphenyl)-5-[4-(2-phenylethynyl)phenyl]-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;ethynylbenzene.

What is the SMILES notation for (3S,4R,8R,9S,10R)-9-(4-bromophenyl)-10-ethyl-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;(1S,4R,5S,6R,10R)-5-(4-bromophenyl)-4-ethyl-N-(4-methoxyphenyl)-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;(1S,4R,5S,6R,10R)-4-ethyl-N-(4-methoxyphenyl)-5-[4-(2-phenylethynyl)phenyl]-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;ethynylbenzene?

The canonical SMILES for (3S,4R,8R,9S,10R)-9-(4-bromophenyl)-10-ethyl-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;(1S,4R,5S,6R,10R)-5-(4-bromophenyl)-4-ethyl-N-(4-methoxyphenyl)-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;(1S,4R,5S,6R,10R)-4-ethyl-N-(4-methoxyphenyl)-5-[4-(2-phenylethynyl)phenyl]-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;ethynylbenzene is C#Cc1ccccc1.CC[C@@H]1[C@H](c2ccc(Br)cc2)[C@@H]2CN(C(=O)Nc3ccc(OC)cc3)C[C@@H](O)[C@@H](O)CN12.CC[C@@H]1[C@H](c2ccc(Br)cc2)[C@@H]2CN(C(=O)Nc3ccc(OC)cc3)C[C@H]3OCCO[C@H]3CN12.CC[C@@H]1[C@H](c2ccc(C#Cc3ccccc3)cc2)[C@@H]2CN(C(=O)Nc3ccc(OC)cc3)C[C@H]3OCCO[C@H]3CN12.

What is the InChIKey of (3S,4R,8R,9S,10R)-9-(4-bromophenyl)-10-ethyl-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;(1S,4R,5S,6R,10R)-5-(4-bromophenyl)-4-ethyl-N-(4-methoxyphenyl)-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;(1S,4R,5S,6R,10R)-4-ethyl-N-(4-methoxyphenyl)-5-[4-(2-phenylethynyl)phenyl]-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;ethynylbenzene?

The InChIKey is SJTKEQYNHXPDLC-INIJCVPZSA-N. The full InChI is InChI=1S/C34H37N3O4.C26H32BrN3O4.C24H30BrN3O4.C8H6/c1-3-29-33(26-13-11-25(12-14-26)10-9-24-7-5-4-6-8-24)30-21-36(22-31-32(23-37(29)30)41-20-19-40-31)34(38)35-27-15-17-28(39-2)18-16-27;1-3-21-25(17-4-6-18(27)7-5-17)22-14-29(15-23-24(16-30(21)22)34-13-12-33-23)26(31)28-19-8-10-20(32-2)11-9-19;1-3-19-23(15-4-6-16(25)7-5-15)20-12-27(13-21(29)22(30)14-28(19)20)24(31)26-17-8-10-18(32-2)11-9-17;1-2-8-6-4-3-5-7-8/h4-8,11-18,29-33H,3,19-23H2,1-2H3,(H,35,38);4-11,21-25H,3,12-16H2,1-2H3,(H,28,31);4-11,19-23,29-30H,3,12-14H2,1-2H3,(H,26,31);1,3-7H/t29-,30+,31-,32+,33+;21-,22+,23-,24+,25+;19-,20+,21-,22+,23+;/m111./s1.

What are the key properties of (3S,4R,8R,9S,10R)-9-(4-bromophenyl)-10-ethyl-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;(1S,4R,5S,6R,10R)-5-(4-bromophenyl)-4-ethyl-N-(4-methoxyphenyl)-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;(1S,4R,5S,6R,10R)-4-ethyl-N-(4-methoxyphenyl)-5-[4-(2-phenylethynyl)phenyl]-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;ethynylbenzene?

(3S,4R,8R,9S,10R)-9-(4-bromophenyl)-10-ethyl-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;(1S,4R,5S,6R,10R)-5-(4-bromophenyl)-4-ethyl-N-(4-methoxyphenyl)-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;(1S,4R,5S,6R,10R)-4-ethyl-N-(4-methoxyphenyl)-5-[4-(2-phenylethynyl)phenyl]-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;ethynylbenzene has a molecular weight of 1688.71 g/mol, XLogP of 14.25, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,8R,9S,10R)-9-(4-bromophenyl)-10-ethyl-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;(1S,4R,5S,6R,10R)-5-(4-bromophenyl)-4-ethyl-N-(4-methoxyphenyl)-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;(1S,4R,5S,6R,10R)-4-ethyl-N-(4-methoxyphenyl)-5-[4-(2-phenylethynyl)phenyl]-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;ethynylbenzene is sourced from PubChem (CID 160855120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).