ethyl 1-[[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]piperidine-4-carboxylate

C31H38ClN3O3 — CID 90356288

About ethyl 1-[[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]piperidine-4-carboxylate (PubChem CID 90356288) has the molecular formula C31H38ClN3O3 and a molecular weight of 536.12 g/mol. Its IUPAC name is ethyl 1-[[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]piperidine-4-carboxylate
• PubChem CID: 90356288
• Molecular Formula: C31H38ClN3O3
• Molecular Weight: 536.12 g/mol
• Exact Mass: 535.26
• IUPAC Name: ethyl 1-[[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(CC2=C(C)c3ccc(OC(c4ccc5n[nH]c(Cl)c5c4)C(C)C)cc3CC2)CC1
• InChI: InChI=1S/C31H38ClN3O3/c1-5-37-31(36)21-12-14-35(15-13-21)18-24-7-6-22-16-25(9-10-26(22)20(24)4)38-29(19(2)3)23-8-11-28-27(17-23)30(32)34-33-28/h8-11,16-17,19,21,29H,5-7,12-15,18H2,1-4H3,(H,33,34)
• InChIKey: BNNOMAVWBHOVPF-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.12
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]piperidine-4-carboxylate (CID 90356288) is ethyl 1-[[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC2=C(C)c3ccc(OC(c4ccc5n[nH]c(Cl)c5c4)C(C)C)cc3CC2)CC1.

What is the InChIKey of ethyl 1-[[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]piperidine-4-carboxylate?

The InChIKey is BNNOMAVWBHOVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O3/c1-5-37-31(36)21-12-14-35(15-13-21)18-24-7-6-22-16-25(9-10-26(22)20(24)4)38-29(19(2)3)23-8-11-28-27(17-23)30(32)34-33-28/h8-11,16-17,19,21,29H,5-7,12-15,18H2,1-4H3,(H,33,34).

What are the key properties of ethyl 1-[[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]piperidine-4-carboxylate?

ethyl 1-[[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]piperidine-4-carboxylate has a molecular weight of 536.12 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 90356288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).