(2R)-1-[(2S)-2-[12-[4-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-(ethylamino)-2-phenylethanone

C54H62N8O2 — CID 67477126

About (2R)-1-[(2S)-2-[12-[4-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-(ethylamino)-2-phenylethanone

(2R)-1-[(2S)-2-[12-[4-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-(ethylamino)-2-phenylethanone (PubChem CID 67477126) has the molecular formula C54H62N8O2 and a molecular weight of 855.14 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[12-[4-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-(ethylamino)-2-phenylethanone.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-2-[12-[4-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-(ethylamino)-2-phenylethanone
• PubChem CID: 67477126
• Molecular Formula: C54H62N8O2
• Molecular Weight: 855.14 g/mol
• Exact Mass: 854.50
• IUPAC Name: (2R)-1-[(2S)-2-[12-[4-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-(ethylamino)-2-phenylethanone
• SMILES: CCN[C@@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCCc1cc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(CC)CC)nc3-4)ccc1-2)c1ccccc1
• InChI: InChI=1S/C54H62N8O2/c1-4-55-47(35-17-9-7-10-18-35)53(63)61-31-15-25-45(61)51-56-43-23-13-21-39-33-37(27-29-41(39)48(43)58-51)38-28-30-42-40(34-38)22-14-24-44-49(42)59-52(57-44)46-26-16-32-62(46)54(64)50(60(5-2)6-3)36-19-11-8-12-20-36/h7-12,17-20,27-30,33-34,45-47,50,55H,4-6,13-16,21-26,31-32H2,1-3H3,(H,56,58)(H,57,59)/t45-,46-,47+,50+/m0/s1
• InChIKey: JFHLVSDBUKVTRP-ZSGHCOJRSA-N
• XLogP: 9.87
• TPSA: 113.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.14
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[(2S)-2-[12-[4-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-(ethylamino)-2-phenylethanone (CID 67477126) is (2R)-1-[(2S)-2-[12-[4-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-(ethylamino)-2-phenylethanone.

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

The canonical SMILES for (2R)-1-[(2S)-2-[12-[4-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-(ethylamino)-2-phenylethanone is CCN[C@@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCCc1cc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(CC)CC)nc3-4)ccc1-2)c1ccccc1.

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

The InChIKey is JFHLVSDBUKVTRP-ZSGHCOJRSA-N. The full InChI is InChI=1S/C54H62N8O2/c1-4-55-47(35-17-9-7-10-18-35)53(63)61-31-15-25-45(61)51-56-43-23-13-21-39-33-37(27-29-41(39)48(43)58-51)38-28-30-42-40(34-38)22-14-24-44-49(42)59-52(57-44)46-26-16-32-62(46)54(64)50(60(5-2)6-3)36-19-11-8-12-20-36/h7-12,17-20,27-30,33-34,45-47,50,55H,4-6,13-16,21-26,31-32H2,1-3H3,(H,56,58)(H,57,59)/t45-,46-,47+,50+/m0/s1.

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

(2R)-1-[(2S)-2-[12-[4-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-(ethylamino)-2-phenylethanone has a molecular weight of 855.14 g/mol, XLogP of 9.87, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-[12-[4-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-(ethylamino)-2-phenylethanone is sourced from PubChem (CID 67477126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).