tert-butyl (1R)-1-[hydroxy(methoxy)methyl]-6-[(2-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H31NO6 — CID 89441789

IUPACtert-butyl (1R)-1-[hydroxy(methoxy)methyl]-6-[(2-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1ccccc1COc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)[C@H]2C(O)OC
InChIInChI=1S/C24H31NO6/c1-24(2,3)31-23(27)25-13-12-16-14-18(10-11-19(16)21(25)22(26)29-5)30-15-17-8-6-7-9-20(17)28-4/h6-11,14,21-22,26H,12-13,15H2,1-5H3/t21-,22?/m1/s1
InChIKeyOCIURHRQEDSPJA-ZMFCMNQTSA-N
MW429.51 g/mol
LogP4.07
Rot. Bonds6

About tert-butyl (1R)-1-[hydroxy(methoxy)methyl]-6-[(2-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1R)-1-[hydroxy(methoxy)methyl]-6-[(2-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 89441789) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is tert-butyl (1R)-1-[hydroxy(methoxy)methyl]-6-[(2-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-1-[hydroxy(methoxy)methyl]-6-[(2-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID89441789
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Nametert-butyl (1R)-1-[hydroxy(methoxy)methyl]-6-[(2-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1ccccc1COc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)[C@H]2C(O)OC
InChIInChI=1S/C24H31NO6/c1-24(2,3)31-23(27)25-13-12-16-14-18(10-11-19(16)21(25)22(26)29-5)30-15-17-8-6-7-9-20(17)28-4/h6-11,14,21-22,26H,12-13,15H2,1-5H3/t21-,22?/m1/s1
InChIKeyOCIURHRQEDSPJA-ZMFCMNQTSA-N
XLogP4.07
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-1-[hydroxy(methoxy)methyl]-6-[(2-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1R)-1-[hydroxy(methoxy)methyl]-6-[(2-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 89441789) is tert-butyl (1R)-1-[hydroxy(methoxy)methyl]-6-[(2-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1R)-1-[hydroxy(methoxy)methyl]-6-[(2-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1R)-1-[hydroxy(methoxy)methyl]-6-[(2-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1ccccc1COc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)[C@H]2C(O)OC.
What is the InChIKey of tert-butyl (1R)-1-[hydroxy(methoxy)methyl]-6-[(2-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is OCIURHRQEDSPJA-ZMFCMNQTSA-N. The full InChI is InChI=1S/C24H31NO6/c1-24(2,3)31-23(27)25-13-12-16-14-18(10-11-19(16)21(25)22(26)29-5)30-15-17-8-6-7-9-20(17)28-4/h6-11,14,21-22,26H,12-13,15H2,1-5H3/t21-,22?/m1/s1.
What are the key properties of tert-butyl (1R)-1-[hydroxy(methoxy)methyl]-6-[(2-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (1R)-1-[hydroxy(methoxy)methyl]-6-[(2-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 429.51 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-1-[hydroxy(methoxy)methyl]-6-[(2-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 89441789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).