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

C68H82N6O13S — CID 159464236

IUPACazane;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
SMILESCOCCOc1ccccc1/C=C/C1NCCc2cc(OCc3ccccc3)c(OC)cc21.COCCOc1ccccc1C=O.N.[H]/N=C(\N(N)c1ccccc1)S(=O)(=O)CC1c2cc(OC)c(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H36N4O6S.C28H31NO4.C10H12O3.H3N/c1-30(2,3)40-29(35)33-16-15-22-17-27(39-19-21-11-7-5-8-12-21)26(38-4)18-24(22)25(33)20-41(36,37)28(31)34(32)23-13-9-6-10-14-23;1-30-16-17-32-26-11-7-6-10-22(26)12-13-25-24-19-27(31-2)28(18-23(24)14-15-29-25)33-20-21-8-4-3-5-9-21;1-12-6-7-13-10-5-3-2-4-9(10)8-11;/h5-14,17-18,25,31H,15-16,19-20,32H2,1-4H3;3-13,18-19,25,29H,14-17,20H2,1-2H3;2-5,8H,6-7H2,1H3;1H3/b31-28+;13-12+;;
InChIKeyNYEKWQZCOLFNTD-DJVKSMNHSA-N
MW1223.50 g/mol
LogP11.72
Rot. Bonds22

About 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

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 (PubChem CID 159464236) has the molecular formula C68H82N6O13S and a molecular weight of 1223.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameazane;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
PubChem CID159464236
Molecular FormulaC68H82N6O13S
Molecular Weight1223.50 g/mol
Exact Mass1222.57
IUPAC Nameazane;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
SMILESCOCCOc1ccccc1/C=C/C1NCCc2cc(OCc3ccccc3)c(OC)cc21.COCCOc1ccccc1C=O.N.[H]/N=C(\N(N)c1ccccc1)S(=O)(=O)CC1c2cc(OC)c(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H36N4O6S.C28H31NO4.C10H12O3.H3N/c1-30(2,3)40-29(35)33-16-15-22-17-27(39-19-21-11-7-5-8-12-21)26(38-4)18-24(22)25(33)20-41(36,37)28(31)34(32)23-13-9-6-10-14-23;1-30-16-17-32-26-11-7-6-10-22(26)12-13-25-24-19-27(31-2)28(18-23(24)14-15-29-25)33-20-21-8-4-3-5-9-21;1-12-6-7-13-10-5-3-2-4-9(10)8-11;/h5-14,17-18,25,31H,15-16,19-20,32H2,1-4H3;3-13,18-19,25,29H,14-17,20H2,1-2H3;2-5,8H,6-7H2,1H3;1H3/b31-28+;13-12+;;
InChIKeyNYEKWQZCOLFNTD-DJVKSMNHSA-N
XLogP11.72
TPSA254.73 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001223.50
LogP ≤ 511.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-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
tert-butyl 1-(hydroxymethyl)-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121395794
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
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
1-[(E)-2-(2-fluoro-4,5-dimethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395748
7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395916
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-(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
7-methoxy-1-[(E)-2-(2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395745
1-[(E)-2-(1-benzothiophen-4-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 162430770

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCOc1ccccc1/C=C/C1NCCc2cc(OCc3ccccc3)c(OC)cc21.COCCOc1ccccc1C=O.N.[H]/N=C(\N(N)c1ccccc1)S(=O)(=O)CC1c2cc(OC)c(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is NYEKWQZCOLFNTD-DJVKSMNHSA-N. The full InChI is InChI=1S/C30H36N4O6S.C28H31NO4.C10H12O3.H3N/c1-30(2,3)40-29(35)33-16-15-22-17-27(39-19-21-11-7-5-8-12-21)26(38-4)18-24(22)25(33)20-41(36,37)28(31)34(32)23-13-9-6-10-14-23;1-30-16-17-32-26-11-7-6-10-22(26)12-13-25-24-19-27(31-2)28(18-23(24)14-15-29-25)33-20-21-8-4-3-5-9-21;1-12-6-7-13-10-5-3-2-4-9(10)8-11;/h5-14,17-18,25,31H,15-16,19-20,32H2,1-4H3;3-13,18-19,25,29H,14-17,20H2,1-2H3;2-5,8H,6-7H2,1H3;1H3/b31-28+;13-12+;;.
What are the key properties of 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?
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 has a molecular weight of 1223.50 g/mol, XLogP of 11.72, 22 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159464236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).