tert-butyl 7-[(1-pyridin-4-ylpiperidine-4-carbonyl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C26H33N3O4 — CID 67108073

IUPACtert-butyl 7-[(1-pyridin-4-ylpiperidine-4-carbonyl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(COC(=O)C3CCN(c4ccncc4)CC3)cc2C1
InChIInChI=1S/C26H33N3O4/c1-26(2,3)33-25(31)29-15-8-20-5-4-19(16-22(20)17-29)18-32-24(30)21-9-13-28(14-10-21)23-6-11-27-12-7-23/h4-7,11-12,16,21H,8-10,13-15,17-18H2,1-3H3
InChIKeyMRIJSPSNKWTMEI-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.33
Rot. Bonds4

About tert-butyl 7-[(1-pyridin-4-ylpiperidine-4-carbonyl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[(1-pyridin-4-ylpiperidine-4-carbonyl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 67108073) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is tert-butyl 7-[(1-pyridin-4-ylpiperidine-4-carbonyl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(1-pyridin-4-ylpiperidine-4-carbonyl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID67108073
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Nametert-butyl 7-[(1-pyridin-4-ylpiperidine-4-carbonyl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(COC(=O)C3CCN(c4ccncc4)CC3)cc2C1
InChIInChI=1S/C26H33N3O4/c1-26(2,3)33-25(31)29-15-8-20-5-4-19(16-22(20)17-29)18-32-24(30)21-9-13-28(14-10-21)23-6-11-27-12-7-23/h4-7,11-12,16,21H,8-10,13-15,17-18H2,1-3H3
InChIKeyMRIJSPSNKWTMEI-UHFFFAOYSA-N
XLogP4.33
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-[(1-pyridin-4-ylpiperidine-4-carbonyl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-(1-pyridin-4-ylpiperidine-4-carbonyl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67107860
(2-carbamimidoyl-1,3-dihydroisoindol-5-yl)methyl 1-pyridin-4-ylpiperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 44611419
tert-butyl 7-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 131866266
tert-butyl 7-(difluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166172529
tert-butyl 6-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167025601
tert-butyl 7-(cyclopropylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 103773145
tert-butyl 7-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461216
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
tert-butyl 6-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;oxalic acid
CID 166000332
tert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11248636
[5-[7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,5-dimethylhexan-2-yl] 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 145004382
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(1-pyridin-4-ylpiperidine-4-carbonyl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-[(1-pyridin-4-ylpiperidine-4-carbonyl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 67108073) is tert-butyl 7-[(1-pyridin-4-ylpiperidine-4-carbonyl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[(1-pyridin-4-ylpiperidine-4-carbonyl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-[(1-pyridin-4-ylpiperidine-4-carbonyl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(COC(=O)C3CCN(c4ccncc4)CC3)cc2C1.
What is the InChIKey of tert-butyl 7-[(1-pyridin-4-ylpiperidine-4-carbonyl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is MRIJSPSNKWTMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-26(2,3)33-25(31)29-15-8-20-5-4-19(16-22(20)17-29)18-32-24(30)21-9-13-28(14-10-21)23-6-11-27-12-7-23/h4-7,11-12,16,21H,8-10,13-15,17-18H2,1-3H3.
What are the key properties of tert-butyl 7-[(1-pyridin-4-ylpiperidine-4-carbonyl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-[(1-pyridin-4-ylpiperidine-4-carbonyl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(1-pyridin-4-ylpiperidine-4-carbonyl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 67108073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).