tert-butyl 7-[[1-[4-[3,5-dichloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]butyl]-4-methylbenzotriazol-5-yl]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C37H44Cl2N4O6 — CID 146669815

IUPACtert-butyl 7-[[1-[4-[3,5-dichloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]butyl]-4-methylbenzotriazol-5-yl]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1c(C(O)c2ccc3c(c2)CN(C(=O)OC(C)(C)C)CC3)ccc2c1nnn2CCCCOc1cc(Cl)c(C(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C37H44Cl2N4O6/c1-22-27(33(44)24-11-10-23-14-16-42(21-25(23)18-24)35(46)49-37(5,6)7)12-13-30-32(22)40-41-43(30)15-8-9-17-47-26-19-28(38)31(29(39)20-26)34(45)48-36(2,3)4/h10-13,18-20,33,44H,8-9,14-17,21H2,1-7H3
InChIKeyFDIZZIYZSKSRND-UHFFFAOYSA-N
MW711.69 g/mol
LogP8.24
Rot. Bonds9

About tert-butyl 7-[[1-[4-[3,5-dichloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]butyl]-4-methylbenzotriazol-5-yl]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[[1-[4-[3,5-dichloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]butyl]-4-methylbenzotriazol-5-yl]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 146669815) has the molecular formula C37H44Cl2N4O6 and a molecular weight of 711.69 g/mol. Its IUPAC name is tert-butyl 7-[[1-[4-[3,5-dichloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]butyl]-4-methylbenzotriazol-5-yl]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[1-[4-[3,5-dichloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]butyl]-4-methylbenzotriazol-5-yl]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID146669815
Molecular FormulaC37H44Cl2N4O6
Molecular Weight711.69 g/mol
Exact Mass710.26
IUPAC Nametert-butyl 7-[[1-[4-[3,5-dichloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]butyl]-4-methylbenzotriazol-5-yl]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1c(C(O)c2ccc3c(c2)CN(C(=O)OC(C)(C)C)CC3)ccc2c1nnn2CCCCOc1cc(Cl)c(C(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C37H44Cl2N4O6/c1-22-27(33(44)24-11-10-23-14-16-42(21-25(23)18-24)35(46)49-37(5,6)7)12-13-30-32(22)40-41-43(30)15-8-9-17-47-26-19-28(38)31(29(39)20-26)34(45)48-36(2,3)4/h10-13,18-20,33,44H,8-9,14-17,21H2,1-7H3
InChIKeyFDIZZIYZSKSRND-UHFFFAOYSA-N
XLogP8.24
TPSA116.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.69
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 7-[[1-[4-[3,5-dichloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]butyl]-4-methylbenzotriazol-5-yl]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[1-[4-[3,5-dichloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]butyl]-4-methylbenzotriazol-5-yl]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-[[1-[4-[3,5-dichloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]butyl]-4-methylbenzotriazol-5-yl]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 146669815) is tert-butyl 7-[[1-[4-[3,5-dichloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]butyl]-4-methylbenzotriazol-5-yl]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[[1-[4-[3,5-dichloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]butyl]-4-methylbenzotriazol-5-yl]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-[[1-[4-[3,5-dichloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]butyl]-4-methylbenzotriazol-5-yl]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1c(C(O)c2ccc3c(c2)CN(C(=O)OC(C)(C)C)CC3)ccc2c1nnn2CCCCOc1cc(Cl)c(C(=O)OC(C)(C)C)c(Cl)c1.
What is the InChIKey of tert-butyl 7-[[1-[4-[3,5-dichloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]butyl]-4-methylbenzotriazol-5-yl]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is FDIZZIYZSKSRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44Cl2N4O6/c1-22-27(33(44)24-11-10-23-14-16-42(21-25(23)18-24)35(46)49-37(5,6)7)12-13-30-32(22)40-41-43(30)15-8-9-17-47-26-19-28(38)31(29(39)20-26)34(45)48-36(2,3)4/h10-13,18-20,33,44H,8-9,14-17,21H2,1-7H3.
What are the key properties of tert-butyl 7-[[1-[4-[3,5-dichloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]butyl]-4-methylbenzotriazol-5-yl]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-[[1-[4-[3,5-dichloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]butyl]-4-methylbenzotriazol-5-yl]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 711.69 g/mol, XLogP of 8.24, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[1-[4-[3,5-dichloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]butyl]-4-methylbenzotriazol-5-yl]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 146669815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).