benzyl 7-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H26N2O5 — CID 70947563

IUPACbenzyl 7-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)NC(=O)c1ccc2c(c1)CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C23H26N2O5/c1-23(2,3)30-21(27)24-20(26)18-10-9-17-11-12-25(14-19(17)13-18)22(28)29-15-16-7-5-4-6-8-16/h4-10,13H,11-12,14-15H2,1-3H3,(H,24,26,27)
InChIKeyIYZZRXOJJZCKCW-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.05
Rot. Bonds3

About benzyl 7-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 7-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 70947563) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is benzyl 7-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID70947563
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Namebenzyl 7-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)NC(=O)c1ccc2c(c1)CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C23H26N2O5/c1-23(2,3)30-21(27)24-20(26)18-10-9-17-11-12-25(14-19(17)13-18)22(28)29-15-16-7-5-4-6-8-16/h4-10,13H,11-12,14-15H2,1-3H3,(H,24,26,27)
InChIKeyIYZZRXOJJZCKCW-UHFFFAOYSA-N
XLogP4.05
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 7-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 67161584
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67307910
benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84511536
2-O-benzyl 7-O-tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
CID 171588134
tert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11248636
benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58015350
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
1-O-tert-butyl 4-O-ethyl 4-[(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-1,4-dicarboxylate
CID 11192113
benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133059107
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 7-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 70947563) is benzyl 7-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 7-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 7-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)NC(=O)c1ccc2c(c1)CN(C(=O)OCc1ccccc1)CC2.
What is the InChIKey of benzyl 7-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is IYZZRXOJJZCKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-23(2,3)30-21(27)24-20(26)18-10-9-17-11-12-25(14-19(17)13-18)22(28)29-15-16-7-5-4-6-8-16/h4-10,13H,11-12,14-15H2,1-3H3,(H,24,26,27).
What are the key properties of benzyl 7-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 70947563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).