(2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[12-[4-[2-[(1R,3S)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone

C55H62N8O2 — CID 70985831

About (2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[12-[4-[2-[(1R,3S)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone

(2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[12-[4-[2-[(1R,3S)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone (PubChem CID 70985831) has the molecular formula C55H62N8O2 and a molecular weight of 867.16 g/mol. Its IUPAC name is (2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[12-[4-[2-[(1R,3S)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: (2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[12-[4-[2-[(1R,3S)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone
• PubChem CID: 70985831
• Molecular Formula: C55H62N8O2
• Molecular Weight: 867.16 g/mol
• Exact Mass: 866.50
• IUPAC Name: (2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[12-[4-[2-[(1R,3S)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone
• SMILES: CCN(CC)[C@@H](C(=O)N1[C@@H]2CC2C[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](c5ccccc5)N(CC)CC)nc3-4)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C55H62N8O2/c1-5-60(6-2)50(36-16-11-9-12-17-36)54(64)62-45-29-40(45)31-47(62)52-56-33-44(58-52)35-24-22-34(23-25-35)38-26-27-42-39(28-38)20-15-21-43-49(42)59-53(57-43)48-32-41-30-46(41)63(48)55(65)51(61(7-3)8-4)37-18-13-10-14-19-37/h9-14,16-19,22-28,33,40-41,45-48,50-51H,5-8,15,20-21,29-32H2,1-4H3,(H,56,58)(H,57,59)/t40?,41-,45-,46-,47+,48+,50-,51-/m1/s1
• InChIKey: JMQWELRUFFKSIP-NQCJUQSESA-N
• XLogP: 10.11
• TPSA: 104.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.16
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[12-[4-[2-[(1R,3S)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone?

The IUPAC name of (2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[12-[4-[2-[(1R,3S)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone (CID 70985831) is (2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[12-[4-[2-[(1R,3S)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone.

What is the SMILES notation for (2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[12-[4-[2-[(1R,3S)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone?

The canonical SMILES for (2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[12-[4-[2-[(1R,3S)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone is CCN(CC)[C@@H](C(=O)N1[C@@H]2CC2C[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](c5ccccc5)N(CC)CC)nc3-4)cc2)[nH]1)c1ccccc1.

What is the InChIKey of (2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[12-[4-[2-[(1R,3S)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone?

The InChIKey is JMQWELRUFFKSIP-NQCJUQSESA-N. The full InChI is InChI=1S/C55H62N8O2/c1-5-60(6-2)50(36-16-11-9-12-17-36)54(64)62-45-29-40(45)31-47(62)52-56-33-44(58-52)35-24-22-34(23-25-35)38-26-27-42-39(28-38)20-15-21-43-49(42)59-53(57-43)48-32-41-30-46(41)63(48)55(65)51(61(7-3)8-4)37-18-13-10-14-19-37/h9-14,16-19,22-28,33,40-41,45-48,50-51H,5-8,15,20-21,29-32H2,1-4H3,(H,56,58)(H,57,59)/t40?,41-,45-,46-,47+,48+,50-,51-/m1/s1.

What are the key properties of (2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[12-[4-[2-[(1R,3S)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone?

(2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[12-[4-[2-[(1R,3S)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone has a molecular weight of 867.16 g/mol, XLogP of 10.11, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[12-[4-[2-[(1R,3S)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone is sourced from PubChem (CID 70985831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).