[1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydroisoquinoline-1-carboximidoyl]carbamic acid

C37H46N4O9S — CID 139830918

IUPAC[1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydroisoquinoline-1-carboximidoyl]carbamic acid
SMILES[H]/N=C(\NC(=O)O)C1(C(=O)OC(C)(C)C)c2cc(OCC3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)ccc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C37H46N4O9S/c1-35(2,3)49-32(42)37(31(38)39-33(43)44)30-22-28(13-11-26(30)17-20-41(37)34(45)50-36(4,5)6)48-23-24-15-18-40(19-16-24)51(46,47)29-14-12-25-9-7-8-10-27(25)21-29/h7-14,21-22,24H,15-20,23H2,1-6H3,(H2,38,39)(H,43,44)
InChIKeyKDPKKNNLOMDBJJ-UHFFFAOYSA-N
MW722.86 g/mol
LogP5.89
Rot. Bonds7

About [1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydroisoquinoline-1-carboximidoyl]carbamic acid

[1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydroisoquinoline-1-carboximidoyl]carbamic acid (PubChem CID 139830918) has the molecular formula C37H46N4O9S and a molecular weight of 722.86 g/mol. Its IUPAC name is [1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydroisoquinoline-1-carboximidoyl]carbamic acid.

Molecular Properties

Compound Name[1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydroisoquinoline-1-carboximidoyl]carbamic acid
PubChem CID139830918
Molecular FormulaC37H46N4O9S
Molecular Weight722.86 g/mol
Exact Mass722.30
IUPAC Name[1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydroisoquinoline-1-carboximidoyl]carbamic acid
SMILES[H]/N=C(\NC(=O)O)C1(C(=O)OC(C)(C)C)c2cc(OCC3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)ccc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C37H46N4O9S/c1-35(2,3)49-32(42)37(31(38)39-33(43)44)30-22-28(13-11-26(30)17-20-41(37)34(45)50-36(4,5)6)48-23-24-15-18-40(19-16-24)51(46,47)29-14-12-25-9-7-8-10-27(25)21-29/h7-14,21-22,24H,15-20,23H2,1-6H3,(H2,38,39)(H,43,44)
InChIKeyKDPKKNNLOMDBJJ-UHFFFAOYSA-N
XLogP5.89
TPSA175.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.86
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydroisoquinoline-1-carboximidoyl]carbamic acid?
The IUPAC name of [1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydroisoquinoline-1-carboximidoyl]carbamic acid (CID 139830918) is [1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydroisoquinoline-1-carboximidoyl]carbamic acid.
What is the SMILES notation for [1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydroisoquinoline-1-carboximidoyl]carbamic acid?
The canonical SMILES for [1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydroisoquinoline-1-carboximidoyl]carbamic acid is [H]/N=C(\NC(=O)O)C1(C(=O)OC(C)(C)C)c2cc(OCC3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)ccc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of [1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydroisoquinoline-1-carboximidoyl]carbamic acid?
The InChIKey is KDPKKNNLOMDBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O9S/c1-35(2,3)49-32(42)37(31(38)39-33(43)44)30-22-28(13-11-26(30)17-20-41(37)34(45)50-36(4,5)6)48-23-24-15-18-40(19-16-24)51(46,47)29-14-12-25-9-7-8-10-27(25)21-29/h7-14,21-22,24H,15-20,23H2,1-6H3,(H2,38,39)(H,43,44).
What are the key properties of [1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydroisoquinoline-1-carboximidoyl]carbamic acid?
[1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydroisoquinoline-1-carboximidoyl]carbamic acid has a molecular weight of 722.86 g/mol, XLogP of 5.89, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydroisoquinoline-1-carboximidoyl]carbamic acid is sourced from PubChem (CID 139830918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).