methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-(2-methoxypentyl)-1,3-dihydroisoquinoline-2-carboxylate

C32H43N3O4 — CID 145397279

IUPACmethyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-(2-methoxypentyl)-1,3-dihydroisoquinoline-2-carboxylate
SMILESCCCC(CC1(C2CCN(CCCOc3ccc(C#N)cc3)CC2)CN(C(=O)OC)Cc2ccccc21)OC
InChIInChI=1S/C32H43N3O4/c1-4-8-29(37-2)21-32(24-35(31(36)38-3)23-26-9-5-6-10-30(26)32)27-15-18-34(19-16-27)17-7-20-39-28-13-11-25(22-33)12-14-28/h5-6,9-14,27,29H,4,7-8,15-21,23-24H2,1-3H3
InChIKeyHMSWMBYKFFYRBI-UHFFFAOYSA-N
MW533.71 g/mol
LogP5.76
Rot. Bonds11

About methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-(2-methoxypentyl)-1,3-dihydroisoquinoline-2-carboxylate

methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-(2-methoxypentyl)-1,3-dihydroisoquinoline-2-carboxylate (PubChem CID 145397279) has the molecular formula C32H43N3O4 and a molecular weight of 533.71 g/mol. Its IUPAC name is methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-(2-methoxypentyl)-1,3-dihydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-(2-methoxypentyl)-1,3-dihydroisoquinoline-2-carboxylate
PubChem CID145397279
Molecular FormulaC32H43N3O4
Molecular Weight533.71 g/mol
Exact Mass533.33
IUPAC Namemethyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-(2-methoxypentyl)-1,3-dihydroisoquinoline-2-carboxylate
SMILESCCCC(CC1(C2CCN(CCCOc3ccc(C#N)cc3)CC2)CN(C(=O)OC)Cc2ccccc21)OC
InChIInChI=1S/C32H43N3O4/c1-4-8-29(37-2)21-32(24-35(31(36)38-3)23-26-9-5-6-10-30(26)32)27-15-18-34(19-16-27)17-7-20-39-28-13-11-25(22-33)12-14-28/h5-6,9-14,27,29H,4,7-8,15-21,23-24H2,1-3H3
InChIKeyHMSWMBYKFFYRBI-UHFFFAOYSA-N
XLogP5.76
TPSA75.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.71
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-(2-methoxypentyl)-1,3-dihydroisoquinoline-2-carboxylate?
The IUPAC name of methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-(2-methoxypentyl)-1,3-dihydroisoquinoline-2-carboxylate (CID 145397279) is methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-(2-methoxypentyl)-1,3-dihydroisoquinoline-2-carboxylate.
What is the SMILES notation for methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-(2-methoxypentyl)-1,3-dihydroisoquinoline-2-carboxylate?
The canonical SMILES for methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-(2-methoxypentyl)-1,3-dihydroisoquinoline-2-carboxylate is CCCC(CC1(C2CCN(CCCOc3ccc(C#N)cc3)CC2)CN(C(=O)OC)Cc2ccccc21)OC.
What is the InChIKey of methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-(2-methoxypentyl)-1,3-dihydroisoquinoline-2-carboxylate?
The InChIKey is HMSWMBYKFFYRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O4/c1-4-8-29(37-2)21-32(24-35(31(36)38-3)23-26-9-5-6-10-30(26)32)27-15-18-34(19-16-27)17-7-20-39-28-13-11-25(22-33)12-14-28/h5-6,9-14,27,29H,4,7-8,15-21,23-24H2,1-3H3.
What are the key properties of methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-(2-methoxypentyl)-1,3-dihydroisoquinoline-2-carboxylate?
methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-(2-methoxypentyl)-1,3-dihydroisoquinoline-2-carboxylate has a molecular weight of 533.71 g/mol, XLogP of 5.76, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-(2-methoxypentyl)-1,3-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 145397279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).