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

C34H46N4O9S — CID 139830906

IUPAC[7-[(1-benzylsulfonylpiperidin-4-yl)methoxy]-1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-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)Cc4ccccc4)CC3)ccc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C34H46N4O9S/c1-32(2,3)46-29(39)34(28(35)36-30(40)41)27-20-26(13-12-25(27)16-19-38(34)31(42)47-33(4,5)6)45-21-23-14-17-37(18-15-23)48(43,44)22-24-10-8-7-9-11-24/h7-13,20,23H,14-19,21-22H2,1-6H3,(H2,35,36)(H,40,41)
InChIKeyHIWYJDJJKPNZNE-UHFFFAOYSA-N
MW686.83 g/mol
LogP4.88
Rot. Bonds8

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

[7-[(1-benzylsulfonylpiperidin-4-yl)methoxy]-1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydroisoquinoline-1-carboximidoyl]carbamic acid (PubChem CID 139830906) has the molecular formula C34H46N4O9S and a molecular weight of 686.83 g/mol. Its IUPAC name is [7-[(1-benzylsulfonylpiperidin-4-yl)methoxy]-1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydroisoquinoline-1-carboximidoyl]carbamic acid.

Molecular Properties

Compound Name[7-[(1-benzylsulfonylpiperidin-4-yl)methoxy]-1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydroisoquinoline-1-carboximidoyl]carbamic acid
PubChem CID139830906
Molecular FormulaC34H46N4O9S
Molecular Weight686.83 g/mol
Exact Mass686.30
IUPAC Name[7-[(1-benzylsulfonylpiperidin-4-yl)methoxy]-1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-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)Cc4ccccc4)CC3)ccc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C34H46N4O9S/c1-32(2,3)46-29(39)34(28(35)36-30(40)41)27-20-26(13-12-25(27)16-19-38(34)31(42)47-33(4,5)6)45-21-23-14-17-37(18-15-23)48(43,44)22-24-10-8-7-9-11-24/h7-13,20,23H,14-19,21-22H2,1-6H3,(H2,35,36)(H,40,41)
InChIKeyHIWYJDJJKPNZNE-UHFFFAOYSA-N
XLogP4.88
TPSA175.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.83
LogP ≤ 54.88
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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Related Compounds

[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
tert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11248636
1-benzylsulfonyl-4-[(4-chlorophenoxy)methyl]piperidine
CID 110639138
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phthalic acid
CID 134579774
tert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate
CID 58758910
2-(1-benzylsulfonylpiperidin-4-yl)-N-hydroxyacetamide
CID 54583088
N-benzyl-2-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]acetamide
CID 20585899
2-(1-benzylsulfonylpiperidin-4-yl)acetic acid
CID 78980334
tert-butyl N-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]carbamate
CID 71632534
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate
CID 16757422
tert-butyl 3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)azetidine-1-carboxylate
CID 134226495

Frequently Asked Questions

What is the IUPAC name of [7-[(1-benzylsulfonylpiperidin-4-yl)methoxy]-1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydroisoquinoline-1-carboximidoyl]carbamic acid?
The IUPAC name of [7-[(1-benzylsulfonylpiperidin-4-yl)methoxy]-1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydroisoquinoline-1-carboximidoyl]carbamic acid (CID 139830906) is [7-[(1-benzylsulfonylpiperidin-4-yl)methoxy]-1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydroisoquinoline-1-carboximidoyl]carbamic acid.
What is the SMILES notation for [7-[(1-benzylsulfonylpiperidin-4-yl)methoxy]-1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydroisoquinoline-1-carboximidoyl]carbamic acid?
The canonical SMILES for [7-[(1-benzylsulfonylpiperidin-4-yl)methoxy]-1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-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)Cc4ccccc4)CC3)ccc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of [7-[(1-benzylsulfonylpiperidin-4-yl)methoxy]-1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydroisoquinoline-1-carboximidoyl]carbamic acid?
The InChIKey is HIWYJDJJKPNZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O9S/c1-32(2,3)46-29(39)34(28(35)36-30(40)41)27-20-26(13-12-25(27)16-19-38(34)31(42)47-33(4,5)6)45-21-23-14-17-37(18-15-23)48(43,44)22-24-10-8-7-9-11-24/h7-13,20,23H,14-19,21-22H2,1-6H3,(H2,35,36)(H,40,41).
What are the key properties of [7-[(1-benzylsulfonylpiperidin-4-yl)methoxy]-1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydroisoquinoline-1-carboximidoyl]carbamic acid?
[7-[(1-benzylsulfonylpiperidin-4-yl)methoxy]-1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydroisoquinoline-1-carboximidoyl]carbamic acid has a molecular weight of 686.83 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(1-benzylsulfonylpiperidin-4-yl)methoxy]-1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydroisoquinoline-1-carboximidoyl]carbamic acid is sourced from PubChem (CID 139830906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).