tert-butyl 6-[4-[4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C30H40N4O4 — CID 166729846

IUPACtert-butyl 6-[4-[4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(N3CCC(c4ccc(NC5CCC(=O)NC5O)cc4)CC3)ccc2C1
InChIInChI=1S/C30H40N4O4/c1-30(2,3)38-29(37)34-17-14-22-18-25(9-6-23(22)19-34)33-15-12-21(13-16-33)20-4-7-24(8-5-20)31-26-10-11-27(35)32-28(26)36/h4-9,18,21,26,28,31,36H,10-17,19H2,1-3H3,(H,32,35)
InChIKeyPXZKDEHITHDVRM-UHFFFAOYSA-N
MW520.67 g/mol
LogP4.37
Rot. Bonds4

About tert-butyl 6-[4-[4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[4-[4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 166729846) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is tert-butyl 6-[4-[4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-[4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID166729846
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC Nametert-butyl 6-[4-[4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(N3CCC(c4ccc(NC5CCC(=O)NC5O)cc4)CC3)ccc2C1
InChIInChI=1S/C30H40N4O4/c1-30(2,3)38-29(37)34-17-14-22-18-25(9-6-23(22)19-34)33-15-12-21(13-16-33)20-4-7-24(8-5-20)31-26-10-11-27(35)32-28(26)36/h4-9,18,21,26,28,31,36H,10-17,19H2,1-3H3,(H,32,35)
InChIKeyPXZKDEHITHDVRM-UHFFFAOYSA-N
XLogP4.37
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze tert-butyl 6-[4-[4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461198
tert-butyl 6-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143307369
tert-butyl 7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166113222
tert-butyl 5-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164720580
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 7-(cyclopropylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 103773145
tert-butyl 6-[(4-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935863
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 6-[(4-aminophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90105359
tert-butyl 6-(oxan-4-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118017295
tert-butyl 6-(cyclohexylmethylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935732
tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate
CID 146454443

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[4-[4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 166729846) is tert-butyl 6-[4-[4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-[4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[4-[4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(N3CCC(c4ccc(NC5CCC(=O)NC5O)cc4)CC3)ccc2C1.
What is the InChIKey of tert-butyl 6-[4-[4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PXZKDEHITHDVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-30(2,3)38-29(37)34-17-14-22-18-25(9-6-23(22)19-34)33-15-12-21(13-16-33)20-4-7-24(8-5-20)31-26-10-11-27(35)32-28(26)36/h4-9,18,21,26,28,31,36H,10-17,19H2,1-3H3,(H,32,35).
What are the key properties of tert-butyl 6-[4-[4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[4-[4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 520.67 g/mol, XLogP of 4.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-[4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 166729846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).