tert-butyl 4-[(5R,7Z)-7-[(Z)-3-aminoprop-2-enylidene]-9-[(R)-[[2-(dimethylamino)acetyl]amino]-(3-methylimidazol-4-yl)methyl]-2,6-dimethyl-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate

C34H49N7O3 — CID 143200863

About tert-butyl 4-[(5R,7Z)-7-[(Z)-3-aminoprop-2-enylidene]-9-[(R)-[[2-(dimethylamino)acetyl]amino]-(3-methylimidazol-4-yl)methyl]-2,6-dimethyl-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate

tert-butyl 4-[(5R,7Z)-7-[(Z)-3-aminoprop-2-enylidene]-9-[(R)-[[2-(dimethylamino)acetyl]amino]-(3-methylimidazol-4-yl)methyl]-2,6-dimethyl-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate (PubChem CID 143200863) has the molecular formula C34H49N7O3 and a molecular weight of 603.81 g/mol. Its IUPAC name is tert-butyl 4-[(5R,7Z)-7-[(Z)-3-aminoprop-2-enylidene]-9-[(R)-[[2-(dimethylamino)acetyl]amino]-(3-methylimidazol-4-yl)methyl]-2,6-dimethyl-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(5R,7Z)-7-[(Z)-3-aminoprop-2-enylidene]-9-[(R)-[[2-(dimethylamino)acetyl]amino]-(3-methylimidazol-4-yl)methyl]-2,6-dimethyl-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate
• PubChem CID: 143200863
• Molecular Formula: C34H49N7O3
• Molecular Weight: 603.81 g/mol
• Exact Mass: 603.39
• IUPAC Name: tert-butyl 4-[(5R,7Z)-7-[(Z)-3-aminoprop-2-enylidene]-9-[(R)-[[2-(dimethylamino)acetyl]amino]-(3-methylimidazol-4-yl)methyl]-2,6-dimethyl-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate
• SMILES: Cc1ccc2c(c1)C([C@@H](NC(=O)CN(C)C)c1cncn1C)=C/C(=C/C=C\N)C(C)[C@H]2N1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C34H49N7O3/c1-23-11-12-26-27(18-23)28(31(29-20-36-22-39(29)8)37-30(42)21-38(6)7)19-25(10-9-13-35)24(2)32(26)40-14-16-41(17-15-40)33(43)44-34(3,4)5/h9-13,18-20,22,24,31-32H,14-17,21,35H2,1-8H3,(H,37,42)/b13-9-,25-10-/t24?,31-,32-/m1/s1
• InChIKey: ACHLNBYYSBCJAC-MGQGBYJSSA-N
• XLogP: 4.17
• TPSA: 108.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.81
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5R,7Z)-7-[(Z)-3-aminoprop-2-enylidene]-9-[(R)-[[2-(dimethylamino)acetyl]amino]-(3-methylimidazol-4-yl)methyl]-2,6-dimethyl-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(5R,7Z)-7-[(Z)-3-aminoprop-2-enylidene]-9-[(R)-[[2-(dimethylamino)acetyl]amino]-(3-methylimidazol-4-yl)methyl]-2,6-dimethyl-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate (CID 143200863) is tert-butyl 4-[(5R,7Z)-7-[(Z)-3-aminoprop-2-enylidene]-9-[(R)-[[2-(dimethylamino)acetyl]amino]-(3-methylimidazol-4-yl)methyl]-2,6-dimethyl-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(5R,7Z)-7-[(Z)-3-aminoprop-2-enylidene]-9-[(R)-[[2-(dimethylamino)acetyl]amino]-(3-methylimidazol-4-yl)methyl]-2,6-dimethyl-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(5R,7Z)-7-[(Z)-3-aminoprop-2-enylidene]-9-[(R)-[[2-(dimethylamino)acetyl]amino]-(3-methylimidazol-4-yl)methyl]-2,6-dimethyl-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate is Cc1ccc2c(c1)C([C@@H](NC(=O)CN(C)C)c1cncn1C)=C/C(=C/C=C\N)C(C)[C@H]2N1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[(5R,7Z)-7-[(Z)-3-aminoprop-2-enylidene]-9-[(R)-[[2-(dimethylamino)acetyl]amino]-(3-methylimidazol-4-yl)methyl]-2,6-dimethyl-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate?

The InChIKey is ACHLNBYYSBCJAC-MGQGBYJSSA-N. The full InChI is InChI=1S/C34H49N7O3/c1-23-11-12-26-27(18-23)28(31(29-20-36-22-39(29)8)37-30(42)21-38(6)7)19-25(10-9-13-35)24(2)32(26)40-14-16-41(17-15-40)33(43)44-34(3,4)5/h9-13,18-20,22,24,31-32H,14-17,21,35H2,1-8H3,(H,37,42)/b13-9-,25-10-/t24?,31-,32-/m1/s1.

What are the key properties of tert-butyl 4-[(5R,7Z)-7-[(Z)-3-aminoprop-2-enylidene]-9-[(R)-[[2-(dimethylamino)acetyl]amino]-(3-methylimidazol-4-yl)methyl]-2,6-dimethyl-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate?

tert-butyl 4-[(5R,7Z)-7-[(Z)-3-aminoprop-2-enylidene]-9-[(R)-[[2-(dimethylamino)acetyl]amino]-(3-methylimidazol-4-yl)methyl]-2,6-dimethyl-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate has a molecular weight of 603.81 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(5R,7Z)-7-[(Z)-3-aminoprop-2-enylidene]-9-[(R)-[[2-(dimethylamino)acetyl]amino]-(3-methylimidazol-4-yl)methyl]-2,6-dimethyl-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 143200863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).