tert-butyl (3R)-3-[4-[1-[(R)-tert-butylsulfinyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]butoxy]pyrrolidine-1-carboxylate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline;trihydrochloride

C42H70Cl3N5O5S — CID 161092734

IUPACtert-butyl (3R)-3-[4-[1-[(R)-tert-butylsulfinyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]butoxy]pyrrolidine-1-carboxylate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline;trihydrochloride
SMILESCC(C)(C)OC(=O)N1CC[C@@H](OCCCCC2CCc3cccnc3N2[S@](=O)C(C)(C)C)C1.Cl.Cl.Cl.c1cnc2c(c1)CCC(CCCCO[C@@H]1CCNC1)C2
InChIInChI=1S/C25H41N3O4S.C17H26N2O.3ClH/c1-24(2,3)32-23(29)27-16-14-21(18-27)31-17-8-7-11-20-13-12-19-10-9-15-26-22(19)28(20)33(30)25(4,5)6;1(2-11-20-16-8-10-18-13-16)4-14-6-7-15-5-3-9-19-17(15)12-14;;;/h9-10,15,20-21H,7-8,11-14,16-18H2,1-6H3;3,5,9,14,16,18H,1-2,4,6-8,10-13H2;3*1H/t20?,21-,33-;14?,16-;;;/m11.../s1
InChIKeySOAPDUIDDUFXST-ORZBBFCUSA-N
MW863.48 g/mol
LogP8.86
Rot. Bonds13

About tert-butyl (3R)-3-[4-[1-[(R)-tert-butylsulfinyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]butoxy]pyrrolidine-1-carboxylate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline;trihydrochloride

tert-butyl (3R)-3-[4-[1-[(R)-tert-butylsulfinyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]butoxy]pyrrolidine-1-carboxylate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline;trihydrochloride (PubChem CID 161092734) has the molecular formula C42H70Cl3N5O5S and a molecular weight of 863.48 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-[1-[(R)-tert-butylsulfinyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]butoxy]pyrrolidine-1-carboxylate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline;trihydrochloride.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-[1-[(R)-tert-butylsulfinyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]butoxy]pyrrolidine-1-carboxylate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline;trihydrochloride
PubChem CID161092734
Molecular FormulaC42H70Cl3N5O5S
Molecular Weight863.48 g/mol
Exact Mass861.42
IUPAC Nametert-butyl (3R)-3-[4-[1-[(R)-tert-butylsulfinyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]butoxy]pyrrolidine-1-carboxylate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline;trihydrochloride
SMILESCC(C)(C)OC(=O)N1CC[C@@H](OCCCCC2CCc3cccnc3N2[S@](=O)C(C)(C)C)C1.Cl.Cl.Cl.c1cnc2c(c1)CCC(CCCCO[C@@H]1CCNC1)C2
InChIInChI=1S/C25H41N3O4S.C17H26N2O.3ClH/c1-24(2,3)32-23(29)27-16-14-21(18-27)31-17-8-7-11-20-13-12-19-10-9-15-26-22(19)28(20)33(30)25(4,5)6;1(2-11-20-16-8-10-18-13-16)4-14-6-7-15-5-3-9-19-17(15)12-14;;;/h9-10,15,20-21H,7-8,11-14,16-18H2,1-6H3;3,5,9,14,16,18H,1-2,4,6-8,10-13H2;3*1H/t20?,21-,33-;14?,16-;;;/m11.../s1
InChIKeySOAPDUIDDUFXST-ORZBBFCUSA-N
XLogP8.86
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.48
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-[4-[1-[(R)-tert-butylsulfinyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]butoxy]pyrrolidine-1-carboxylate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline;trihydrochloride with MolForge

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Related Compounds

tert-butyl (3R)-3-[4-(1-sulfanyl-3,4-dihydro-2H-1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate
CID 146427973
tert-butyl (3R)-3-[4-(1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline
CID 158337733
tert-butyl (3R)-3-[4-[(2R)-5-methyl-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidine-1-carboxylate
CID 146417264
tert-butyl (3R)-3-[4-(4-chloro-1,5-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate
CID 175125856
tert-butyl 3-[(E)-7-methoxy-5-methylidene-7-(2-methyl-3-pyridinyl)hept-6-enoxy]pyrrolidine-1-carboxylate
CID 146433719
tert-butyl (3S)-3-[3-[(3-hydroxy-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
CID 97172035
tert-butyl (3R)-3-(5-oxopentoxy)pyrrolidine-1-carboxylate
CID 146427934
tert-butyl (3S)-3-[3-(1H-imidazo[4,5-b]pyridin-2-yloxy)propyl]piperidine-1-carboxylate
CID 97172067
tert-butyl 3-[2-(dibenzylamino)ethoxy]pyrrolidine-1-carboxylate
CID 178134938
tert-butyl 4-[(7S)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]piperazine-1-carboxylate
CID 67986525
tert-butyl 3-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolidine-1-carboxylate
CID 123921751
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-6-yl]oxy]acetic acid
CID 162343768

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-[1-[(R)-tert-butylsulfinyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]butoxy]pyrrolidine-1-carboxylate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline;trihydrochloride?
The IUPAC name of tert-butyl (3R)-3-[4-[1-[(R)-tert-butylsulfinyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]butoxy]pyrrolidine-1-carboxylate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline;trihydrochloride (CID 161092734) is tert-butyl (3R)-3-[4-[1-[(R)-tert-butylsulfinyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]butoxy]pyrrolidine-1-carboxylate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline;trihydrochloride.
What is the SMILES notation for tert-butyl (3R)-3-[4-[1-[(R)-tert-butylsulfinyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]butoxy]pyrrolidine-1-carboxylate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline;trihydrochloride?
The canonical SMILES for tert-butyl (3R)-3-[4-[1-[(R)-tert-butylsulfinyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]butoxy]pyrrolidine-1-carboxylate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline;trihydrochloride is CC(C)(C)OC(=O)N1CC[C@@H](OCCCCC2CCc3cccnc3N2[S@](=O)C(C)(C)C)C1.Cl.Cl.Cl.c1cnc2c(c1)CCC(CCCCO[C@@H]1CCNC1)C2.
What is the InChIKey of tert-butyl (3R)-3-[4-[1-[(R)-tert-butylsulfinyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]butoxy]pyrrolidine-1-carboxylate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline;trihydrochloride?
The InChIKey is SOAPDUIDDUFXST-ORZBBFCUSA-N. The full InChI is InChI=1S/C25H41N3O4S.C17H26N2O.3ClH/c1-24(2,3)32-23(29)27-16-14-21(18-27)31-17-8-7-11-20-13-12-19-10-9-15-26-22(19)28(20)33(30)25(4,5)6;1(2-11-20-16-8-10-18-13-16)4-14-6-7-15-5-3-9-19-17(15)12-14;;;/h9-10,15,20-21H,7-8,11-14,16-18H2,1-6H3;3,5,9,14,16,18H,1-2,4,6-8,10-13H2;3*1H/t20?,21-,33-;14?,16-;;;/m11.../s1.
What are the key properties of tert-butyl (3R)-3-[4-[1-[(R)-tert-butylsulfinyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]butoxy]pyrrolidine-1-carboxylate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline;trihydrochloride?
tert-butyl (3R)-3-[4-[1-[(R)-tert-butylsulfinyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]butoxy]pyrrolidine-1-carboxylate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline;trihydrochloride has a molecular weight of 863.48 g/mol, XLogP of 8.86, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-[1-[(R)-tert-butylsulfinyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]butoxy]pyrrolidine-1-carboxylate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline;trihydrochloride is sourced from PubChem (CID 161092734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).