pentan-3-yl 4-[(7E)-7-[(Z)-3-aminoprop-2-enylidene]-3-chloro-5-[methylamino-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate

C30H41ClN6O2 — CID 143513077

About pentan-3-yl 4-[(7E)-7-[(Z)-3-aminoprop-2-enylidene]-3-chloro-5-[methylamino-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate

pentan-3-yl 4-[(7E)-7-[(Z)-3-aminoprop-2-enylidene]-3-chloro-5-[methylamino-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate (PubChem CID 143513077) has the molecular formula C30H41ClN6O2 and a molecular weight of 553.15 g/mol. Its IUPAC name is pentan-3-yl 4-[(7E)-7-[(Z)-3-aminoprop-2-enylidene]-3-chloro-5-[methylamino-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: pentan-3-yl 4-[(7E)-7-[(Z)-3-aminoprop-2-enylidene]-3-chloro-5-[methylamino-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate
• PubChem CID: 143513077
• Molecular Formula: C30H41ClN6O2
• Molecular Weight: 553.15 g/mol
• Exact Mass: 552.30
• IUPAC Name: pentan-3-yl 4-[(7E)-7-[(Z)-3-aminoprop-2-enylidene]-3-chloro-5-[methylamino-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate
• SMILES: CCC(CC)OC(=O)N1CCN(C2C/C(=C\C=C/N)C=C(C(NC)c3cncn3C)c3cc(Cl)ccc32)CC1
• InChI: InChI=1S/C30H41ClN6O2/c1-5-23(6-2)39-30(38)37-14-12-36(13-15-37)27-17-21(8-7-11-32)16-26(25-18-22(31)9-10-24(25)27)29(33-3)28-19-34-20-35(28)4/h7-11,16,18-20,23,27,29,33H,5-6,12-15,17,32H2,1-4H3/b11-7-,21-8-
• InChIKey: VXYPNRFAYLQTOT-RSPXQPEBSA-N
• XLogP: 5.20
• TPSA: 88.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.15
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl 4-[(7E)-7-[(Z)-3-aminoprop-2-enylidene]-3-chloro-5-[methylamino-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate?

The IUPAC name of pentan-3-yl 4-[(7E)-7-[(Z)-3-aminoprop-2-enylidene]-3-chloro-5-[methylamino-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate (CID 143513077) is pentan-3-yl 4-[(7E)-7-[(Z)-3-aminoprop-2-enylidene]-3-chloro-5-[methylamino-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate.

What is the SMILES notation for pentan-3-yl 4-[(7E)-7-[(Z)-3-aminoprop-2-enylidene]-3-chloro-5-[methylamino-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate?

The canonical SMILES for pentan-3-yl 4-[(7E)-7-[(Z)-3-aminoprop-2-enylidene]-3-chloro-5-[methylamino-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate is CCC(CC)OC(=O)N1CCN(C2C/C(=C\C=C/N)C=C(C(NC)c3cncn3C)c3cc(Cl)ccc32)CC1.

What is the InChIKey of pentan-3-yl 4-[(7E)-7-[(Z)-3-aminoprop-2-enylidene]-3-chloro-5-[methylamino-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate?

The InChIKey is VXYPNRFAYLQTOT-RSPXQPEBSA-N. The full InChI is InChI=1S/C30H41ClN6O2/c1-5-23(6-2)39-30(38)37-14-12-36(13-15-37)27-17-21(8-7-11-32)16-26(25-18-22(31)9-10-24(25)27)29(33-3)28-19-34-20-35(28)4/h7-11,16,18-20,23,27,29,33H,5-6,12-15,17,32H2,1-4H3/b11-7-,21-8-.

What are the key properties of pentan-3-yl 4-[(7E)-7-[(Z)-3-aminoprop-2-enylidene]-3-chloro-5-[methylamino-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate?

pentan-3-yl 4-[(7E)-7-[(Z)-3-aminoprop-2-enylidene]-3-chloro-5-[methylamino-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate has a molecular weight of 553.15 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for pentan-3-yl 4-[(7E)-7-[(Z)-3-aminoprop-2-enylidene]-3-chloro-5-[methylamino-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate is sourced from PubChem (CID 143513077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).