ethyl 4-[[4-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate

C33H38FN3O3 — CID 90924393

IUPACethyl 4-[[4-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2Cc3ccccc3C(CCN3CCC(Cc4ccc(F)cc4)CC3)C2)cc1
InChIInChI=1S/C33H38FN3O3/c1-2-40-32(38)26-9-13-30(14-10-26)35-33(39)37-22-27-5-3-4-6-31(27)28(23-37)17-20-36-18-15-25(16-19-36)21-24-7-11-29(34)12-8-24/h3-14,25,28H,2,15-23H2,1H3,(H,35,39)
InChIKeyUUZFFNOCCYMIDG-UHFFFAOYSA-N
MW543.68 g/mol
LogP6.48
Rot. Bonds8

About ethyl 4-[[4-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate

ethyl 4-[[4-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate (PubChem CID 90924393) has the molecular formula C33H38FN3O3 and a molecular weight of 543.68 g/mol. Its IUPAC name is ethyl 4-[[4-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
PubChem CID90924393
Molecular FormulaC33H38FN3O3
Molecular Weight543.68 g/mol
Exact Mass543.29
IUPAC Nameethyl 4-[[4-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2Cc3ccccc3C(CCN3CCC(Cc4ccc(F)cc4)CC3)C2)cc1
InChIInChI=1S/C33H38FN3O3/c1-2-40-32(38)26-9-13-30(14-10-26)35-33(39)37-22-27-5-3-4-6-31(27)28(23-37)17-20-36-18-15-25(16-19-36)21-24-7-11-29(34)12-8-24/h3-14,25,28H,2,15-23H2,1H3,(H,35,39)
InChIKeyUUZFFNOCCYMIDG-UHFFFAOYSA-N
XLogP6.48
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.68
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[4-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

CID 970289
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CID 2930438
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CID 3726372
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CID 10929194
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CID 10939698
CID 10939698
CID 1106361
CID 1106361
CID 1246768
CID 1246768
CID 2210882
CID 2210882
CID 2971346
CID 2971346
CID 10864223
CID 10864223
CID 16020948
CID 16020948
CID 44533787
CID 44533787

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate (CID 90924393) is ethyl 4-[[4-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2Cc3ccccc3C(CCN3CCC(Cc4ccc(F)cc4)CC3)C2)cc1.
What is the InChIKey of ethyl 4-[[4-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The InChIKey is UUZFFNOCCYMIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN3O3/c1-2-40-32(38)26-9-13-30(14-10-26)35-33(39)37-22-27-5-3-4-6-31(27)28(23-37)17-20-36-18-15-25(16-19-36)21-24-7-11-29(34)12-8-24/h3-14,25,28H,2,15-23H2,1H3,(H,35,39).
What are the key properties of ethyl 4-[[4-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
ethyl 4-[[4-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate has a molecular weight of 543.68 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate is sourced from PubChem (CID 90924393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).