tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C22H26N2O4 — CID 67307910

IUPACtert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(NC(=O)OCc3ccccc3)ccc2C1
InChIInChI=1S/C22H26N2O4/c1-22(2,3)28-21(26)24-12-11-17-13-19(10-9-18(17)14-24)23-20(25)27-15-16-7-5-4-6-8-16/h4-10,13H,11-12,14-15H2,1-3H3,(H,23,25)
InChIKeyQMIKABYZHGSHMF-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.73
Rot. Bonds3

About tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 67307910) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID67307910
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nametert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(NC(=O)OCc3ccccc3)ccc2C1
InChIInChI=1S/C22H26N2O4/c1-22(2,3)28-21(26)24-12-11-17-13-19(10-9-18(17)14-24)23-20(25)27-15-16-7-5-4-6-8-16/h4-10,13H,11-12,14-15H2,1-3H3,(H,23,25)
InChIKeyQMIKABYZHGSHMF-UHFFFAOYSA-N
XLogP4.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 7-[[(2S)-4-[iodo(dimethyl)-λ4-sulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 140532678
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70947563
tert-butyl 6-(cyclohexylmethylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935732
tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 130845519
tert-butyl 6-[(4-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935863
tert-butyl 6-[(2-ethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66936050
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 6-[(4-aminophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90105359
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
tert-butyl 6-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;oxalic acid
CID 166000332
benzyl N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate
CID 16930748

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 67307910) is tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(NC(=O)OCc3ccccc3)ccc2C1.
What is the InChIKey of tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is QMIKABYZHGSHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-22(2,3)28-21(26)24-12-11-17-13-19(10-9-18(17)14-24)23-20(25)27-15-16-7-5-4-6-8-16/h4-10,13H,11-12,14-15H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 67307910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).