methyl 2-[(1S,3R)-3-(3-methoxypropylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate

C25H35F3N2O4 — CID 71069532

IUPACmethyl 2-[(1S,3R)-3-(3-methoxypropylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate
SMILESCOCCCN[C@@H]1CC[C@@](C(=O)N2CCc3c(cc(C(F)(F)F)cc3C(=O)OC)C2)(C(C)C)C1
InChIInChI=1S/C25H35F3N2O4/c1-16(2)24(8-6-19(14-24)29-9-5-11-33-3)23(32)30-10-7-20-17(15-30)12-18(25(26,27)28)13-21(20)22(31)34-4/h12-13,16,19,29H,5-11,14-15H2,1-4H3/t19-,24+/m1/s1
InChIKeyYGKAVYZTJGJNNE-DVECYGJZSA-N
MW484.56 g/mol
LogP4.20
Rot. Bonds8

About methyl 2-[(1S,3R)-3-(3-methoxypropylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate

methyl 2-[(1S,3R)-3-(3-methoxypropylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate (PubChem CID 71069532) has the molecular formula C25H35F3N2O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is methyl 2-[(1S,3R)-3-(3-methoxypropylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S,3R)-3-(3-methoxypropylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate
PubChem CID71069532
Molecular FormulaC25H35F3N2O4
Molecular Weight484.56 g/mol
Exact Mass484.25
IUPAC Namemethyl 2-[(1S,3R)-3-(3-methoxypropylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate
SMILESCOCCCN[C@@H]1CC[C@@](C(=O)N2CCc3c(cc(C(F)(F)F)cc3C(=O)OC)C2)(C(C)C)C1
InChIInChI=1S/C25H35F3N2O4/c1-16(2)24(8-6-19(14-24)29-9-5-11-33-3)23(32)30-10-7-20-17(15-30)12-18(25(26,27)28)13-21(20)22(31)34-4/h12-13,16,19,29H,5-11,14-15H2,1-4H3/t19-,24+/m1/s1
InChIKeyYGKAVYZTJGJNNE-DVECYGJZSA-N
XLogP4.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(1S,3R)-3-(3-methoxypropylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate?
The IUPAC name of methyl 2-[(1S,3R)-3-(3-methoxypropylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate (CID 71069532) is methyl 2-[(1S,3R)-3-(3-methoxypropylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate.
What is the SMILES notation for methyl 2-[(1S,3R)-3-(3-methoxypropylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate?
The canonical SMILES for methyl 2-[(1S,3R)-3-(3-methoxypropylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate is COCCCN[C@@H]1CC[C@@](C(=O)N2CCc3c(cc(C(F)(F)F)cc3C(=O)OC)C2)(C(C)C)C1.
What is the InChIKey of methyl 2-[(1S,3R)-3-(3-methoxypropylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate?
The InChIKey is YGKAVYZTJGJNNE-DVECYGJZSA-N. The full InChI is InChI=1S/C25H35F3N2O4/c1-16(2)24(8-6-19(14-24)29-9-5-11-33-3)23(32)30-10-7-20-17(15-30)12-18(25(26,27)28)13-21(20)22(31)34-4/h12-13,16,19,29H,5-11,14-15H2,1-4H3/t19-,24+/m1/s1.
What are the key properties of methyl 2-[(1S,3R)-3-(3-methoxypropylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate?
methyl 2-[(1S,3R)-3-(3-methoxypropylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate has a molecular weight of 484.56 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3R)-3-(3-methoxypropylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate is sourced from PubChem (CID 71069532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).