tert-butyl 7-methoxy-6-phenylmethoxy-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-methoxy-6-phenylmethoxy-1-[(E)-2-(2-piperidin-1-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline;2-piperidin-1-ylbenzaldehyde

C72H82N8O9S — CID 159930425

IUPACtert-butyl 7-methoxy-6-phenylmethoxy-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-methoxy-6-phenylmethoxy-1-[(E)-2-(2-piperidin-1-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline;2-piperidin-1-ylbenzaldehyde
SMILESCOc1cc2c(cc1OCc1ccccc1)CCN(C(=O)OC(C)(C)C)C2CS(=O)(=O)c1nnnn1-c1ccccc1.COc1cc2c(cc1OCc1ccccc1)CCNC2/C=C/c1ccccc1N1CCCCC1.O=Cc1ccccc1N1CCCCC1
InChIInChI=1S/C30H33N5O6S.C30H34N2O2.C12H15NO/c1-30(2,3)41-29(36)34-16-15-22-17-27(40-19-21-11-7-5-8-12-21)26(39-4)18-24(22)25(34)20-42(37,38)28-31-32-33-35(28)23-13-9-6-10-14-23;1-33-29-21-26-25(20-30(29)34-22-23-10-4-2-5-11-23)16-17-31-27(26)15-14-24-12-6-7-13-28(24)32-18-8-3-9-19-32;14-10-11-6-2-3-7-12(11)13-8-4-1-5-9-13/h5-14,17-18,25H,15-16,19-20H2,1-4H3;2,4-7,10-15,20-21,27,31H,3,8-9,16-19,22H2,1H3;2-3,6-7,10H,1,4-5,8-9H2/b;15-14+;
InChIKeyNZOJGMLTFHXKDP-RGMHYVTOSA-N
MW1235.56 g/mol
LogP13.21
Rot. Bonds17

About tert-butyl 7-methoxy-6-phenylmethoxy-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-methoxy-6-phenylmethoxy-1-[(E)-2-(2-piperidin-1-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline;2-piperidin-1-ylbenzaldehyde

tert-butyl 7-methoxy-6-phenylmethoxy-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-methoxy-6-phenylmethoxy-1-[(E)-2-(2-piperidin-1-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline;2-piperidin-1-ylbenzaldehyde (PubChem CID 159930425) has the molecular formula C72H82N8O9S and a molecular weight of 1235.56 g/mol. Its IUPAC name is tert-butyl 7-methoxy-6-phenylmethoxy-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-methoxy-6-phenylmethoxy-1-[(E)-2-(2-piperidin-1-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline;2-piperidin-1-ylbenzaldehyde.

Molecular Properties

Compound Nametert-butyl 7-methoxy-6-phenylmethoxy-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-methoxy-6-phenylmethoxy-1-[(E)-2-(2-piperidin-1-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline;2-piperidin-1-ylbenzaldehyde
PubChem CID159930425
Molecular FormulaC72H82N8O9S
Molecular Weight1235.56 g/mol
Exact Mass1234.59
IUPAC Nametert-butyl 7-methoxy-6-phenylmethoxy-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-methoxy-6-phenylmethoxy-1-[(E)-2-(2-piperidin-1-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline;2-piperidin-1-ylbenzaldehyde
SMILESCOc1cc2c(cc1OCc1ccccc1)CCN(C(=O)OC(C)(C)C)C2CS(=O)(=O)c1nnnn1-c1ccccc1.COc1cc2c(cc1OCc1ccccc1)CCNC2/C=C/c1ccccc1N1CCCCC1.O=Cc1ccccc1N1CCCCC1
InChIInChI=1S/C30H33N5O6S.C30H34N2O2.C12H15NO/c1-30(2,3)41-29(36)34-16-15-22-17-27(40-19-21-11-7-5-8-12-21)26(39-4)18-24(22)25(34)20-42(37,38)28-31-32-33-35(28)23-13-9-6-10-14-23;1-33-29-21-26-25(20-30(29)34-22-23-10-4-2-5-11-23)16-17-31-27(26)15-14-24-12-6-7-13-28(24)32-18-8-3-9-19-32;14-10-11-6-2-3-7-12(11)13-8-4-1-5-9-13/h5-14,17-18,25H,15-16,19-20H2,1-4H3;2,4-7,10-15,20-21,27,31H,3,8-9,16-19,22H2,1H3;2-3,6-7,10H,1,4-5,8-9H2/b;15-14+;
InChIKeyNZOJGMLTFHXKDP-RGMHYVTOSA-N
XLogP13.21
TPSA179.78 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.56
LogP ≤ 513.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl 7-methoxy-6-phenylmethoxy-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-methoxy-6-phenylmethoxy-1-[(E)-2-(2-piperidin-1-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline;2-piperidin-1-ylbenzaldehyde with MolForge

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Related Compounds

azane;tert-butyl 1-[(N-amino-N-phenylcarbamimidoyl)sulfonylmethyl]-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-(2-methoxyethoxy)benzaldehyde;7-methoxy-1-[(E)-2-[2-(2-methoxyethoxy)phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 159464236
azane;tert-butyl 1-[(N-amino-N-phenylcarbamimidoyl)sulfonylmethyl]-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;methane;7-methoxy-6-phenylmethoxy-1-[(E)-2-(4-pyridin-3-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline;4-pyridin-3-ylbenzaldehyde
CID 160668135
tert-butyl 7-methoxy-1-[(1-phenyl-2,3-dihydrotetrazol-5-yl)sulfonylmethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane
CID 145106970
tert-butyl 1-(hydroxymethyl)-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121395794
ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 145107004
ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline;2-methylprop-2-enoic acid
CID 145106950
7-methoxy-1-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-2-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline;7-methoxy-1-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 158490257
1-[(E)-2-(2-fluoro-4,5-dimethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395748
3-[(E)-2-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)ethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-6-carboxylic acid
CID 162430724
ethane;7-methoxy-6-phenylmethoxy-1-[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline
CID 145106983
1-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395825
7-methoxy-1-[(E)-2-(2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395745

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-methoxy-6-phenylmethoxy-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-methoxy-6-phenylmethoxy-1-[(E)-2-(2-piperidin-1-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline;2-piperidin-1-ylbenzaldehyde?
The IUPAC name of tert-butyl 7-methoxy-6-phenylmethoxy-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-methoxy-6-phenylmethoxy-1-[(E)-2-(2-piperidin-1-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline;2-piperidin-1-ylbenzaldehyde (CID 159930425) is tert-butyl 7-methoxy-6-phenylmethoxy-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-methoxy-6-phenylmethoxy-1-[(E)-2-(2-piperidin-1-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline;2-piperidin-1-ylbenzaldehyde.
What is the SMILES notation for tert-butyl 7-methoxy-6-phenylmethoxy-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-methoxy-6-phenylmethoxy-1-[(E)-2-(2-piperidin-1-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline;2-piperidin-1-ylbenzaldehyde?
The canonical SMILES for tert-butyl 7-methoxy-6-phenylmethoxy-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-methoxy-6-phenylmethoxy-1-[(E)-2-(2-piperidin-1-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline;2-piperidin-1-ylbenzaldehyde is COc1cc2c(cc1OCc1ccccc1)CCN(C(=O)OC(C)(C)C)C2CS(=O)(=O)c1nnnn1-c1ccccc1.COc1cc2c(cc1OCc1ccccc1)CCNC2/C=C/c1ccccc1N1CCCCC1.O=Cc1ccccc1N1CCCCC1.
What is the InChIKey of tert-butyl 7-methoxy-6-phenylmethoxy-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-methoxy-6-phenylmethoxy-1-[(E)-2-(2-piperidin-1-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline;2-piperidin-1-ylbenzaldehyde?
The InChIKey is NZOJGMLTFHXKDP-RGMHYVTOSA-N. The full InChI is InChI=1S/C30H33N5O6S.C30H34N2O2.C12H15NO/c1-30(2,3)41-29(36)34-16-15-22-17-27(40-19-21-11-7-5-8-12-21)26(39-4)18-24(22)25(34)20-42(37,38)28-31-32-33-35(28)23-13-9-6-10-14-23;1-33-29-21-26-25(20-30(29)34-22-23-10-4-2-5-11-23)16-17-31-27(26)15-14-24-12-6-7-13-28(24)32-18-8-3-9-19-32;14-10-11-6-2-3-7-12(11)13-8-4-1-5-9-13/h5-14,17-18,25H,15-16,19-20H2,1-4H3;2,4-7,10-15,20-21,27,31H,3,8-9,16-19,22H2,1H3;2-3,6-7,10H,1,4-5,8-9H2/b;15-14+;.
What are the key properties of tert-butyl 7-methoxy-6-phenylmethoxy-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-methoxy-6-phenylmethoxy-1-[(E)-2-(2-piperidin-1-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline;2-piperidin-1-ylbenzaldehyde?
tert-butyl 7-methoxy-6-phenylmethoxy-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-methoxy-6-phenylmethoxy-1-[(E)-2-(2-piperidin-1-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline;2-piperidin-1-ylbenzaldehyde has a molecular weight of 1235.56 g/mol, XLogP of 13.21, 17 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-methoxy-6-phenylmethoxy-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-methoxy-6-phenylmethoxy-1-[(E)-2-(2-piperidin-1-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline;2-piperidin-1-ylbenzaldehyde is sourced from PubChem (CID 159930425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).