(1R,5S,7R)-7-[5-[3-[3-(diazinane-3-carbonyloxy)-2,2-dimethylpropyl]-1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(9H-fluoren-9-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid

C56H70BN5O8 — CID 174053133

About (1R,5S,7R)-7-[5-[3-[3-(diazinane-3-carbonyloxy)-2,2-dimethylpropyl]-1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(9H-fluoren-9-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid

(1R,5S,7R)-7-[5-[3-[3-(diazinane-3-carbonyloxy)-2,2-dimethylpropyl]-1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(9H-fluoren-9-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid (PubChem CID 174053133) has the molecular formula C56H70BN5O8 and a molecular weight of 952.01 g/mol. Its IUPAC name is (1R,5S,7R)-7-[5-[3-[3-(diazinane-3-carbonyloxy)-2,2-dimethylpropyl]-1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(9H-fluoren-9-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid.

Molecular Properties

• Compound Name: (1R,5S,7R)-7-[5-[3-[3-(diazinane-3-carbonyloxy)-2,2-dimethylpropyl]-1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(9H-fluoren-9-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
• PubChem CID: 174053133
• Molecular Formula: C56H70BN5O8
• Molecular Weight: 952.01 g/mol
• Exact Mass: 951.53
• IUPAC Name: (1R,5S,7R)-7-[5-[3-[3-(diazinane-3-carbonyloxy)-2,2-dimethylpropyl]-1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(9H-fluoren-9-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
• SMILES: CCn1c(-c2cc([C@@H]3C[C@H]4COC[C@](CC5c6ccccc6-c6ccccc65)(C3)N4C(=O)O)cnc2[C@H](C)OC)c(CC(C)(C)COC(=O)C2CCCNN2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
• InChI: InChI=1S/C56H70BN5O8/c1-10-61-48-22-21-37(57-69-54(5,6)55(7,8)70-57)26-43(48)46(28-53(3,4)32-68-51(63)47-20-15-23-59-60-47)50(61)44-25-36(30-58-49(44)34(2)66-9)35-24-38-31-67-33-56(27-35,62(38)52(64)65)29-45-41-18-13-11-16-39(41)40-17-12-14-19-42(40)45/h11-14,16-19,21-22,25-26,30,34-35,38,45,47,59-60H,10,15,20,23-24,27-29,31-33H2,1-9H3,(H,64,65)/t34-,35+,38-,47?,56+/m0/s1
• InChIKey: RZNNFPLTOXEMKQ-UUAVQEIRSA-N
• XLogP: 9.30
• TPSA: 145.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.01
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7R)-7-[5-[3-[3-(diazinane-3-carbonyloxy)-2,2-dimethylpropyl]-1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(9H-fluoren-9-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?

The IUPAC name of (1R,5S,7R)-7-[5-[3-[3-(diazinane-3-carbonyloxy)-2,2-dimethylpropyl]-1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(9H-fluoren-9-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid (CID 174053133) is (1R,5S,7R)-7-[5-[3-[3-(diazinane-3-carbonyloxy)-2,2-dimethylpropyl]-1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(9H-fluoren-9-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid.

What is the SMILES notation for (1R,5S,7R)-7-[5-[3-[3-(diazinane-3-carbonyloxy)-2,2-dimethylpropyl]-1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(9H-fluoren-9-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?

The canonical SMILES for (1R,5S,7R)-7-[5-[3-[3-(diazinane-3-carbonyloxy)-2,2-dimethylpropyl]-1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(9H-fluoren-9-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid is CCn1c(-c2cc([C@@H]3C[C@H]4COC[C@](CC5c6ccccc6-c6ccccc65)(C3)N4C(=O)O)cnc2[C@H](C)OC)c(CC(C)(C)COC(=O)C2CCCNN2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.

What is the InChIKey of (1R,5S,7R)-7-[5-[3-[3-(diazinane-3-carbonyloxy)-2,2-dimethylpropyl]-1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(9H-fluoren-9-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?

The InChIKey is RZNNFPLTOXEMKQ-UUAVQEIRSA-N. The full InChI is InChI=1S/C56H70BN5O8/c1-10-61-48-22-21-37(57-69-54(5,6)55(7,8)70-57)26-43(48)46(28-53(3,4)32-68-51(63)47-20-15-23-59-60-47)50(61)44-25-36(30-58-49(44)34(2)66-9)35-24-38-31-67-33-56(27-35,62(38)52(64)65)29-45-41-18-13-11-16-39(41)40-17-12-14-19-42(40)45/h11-14,16-19,21-22,25-26,30,34-35,38,45,47,59-60H,10,15,20,23-24,27-29,31-33H2,1-9H3,(H,64,65)/t34-,35+,38-,47?,56+/m0/s1.

What are the key properties of (1R,5S,7R)-7-[5-[3-[3-(diazinane-3-carbonyloxy)-2,2-dimethylpropyl]-1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(9H-fluoren-9-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?

(1R,5S,7R)-7-[5-[3-[3-(diazinane-3-carbonyloxy)-2,2-dimethylpropyl]-1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(9H-fluoren-9-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid has a molecular weight of 952.01 g/mol, XLogP of 9.30, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,7R)-7-[5-[3-[3-(diazinane-3-carbonyloxy)-2,2-dimethylpropyl]-1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(9H-fluoren-9-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid is sourced from PubChem (CID 174053133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).