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

C73H80N8O9S — CID 160668135

IUPACazane;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
SMILESC.COc1cc2c(cc1OCc1ccccc1)CCNC2/C=C/c1ccc(-c2cccnc2)cc1.N.O=Cc1ccc(-c2cccnc2)cc1.[H]/N=C(\N(N)c1ccccc1)S(=O)(=O)CC1c2cc(OC)c(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H36N4O6S.C30H28N2O2.C12H9NO.CH4.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;1-33-29-19-27-25(18-30(29)34-21-23-6-3-2-4-7-23)15-17-32-28(27)14-11-22-9-12-24(13-10-22)26-8-5-16-31-20-26;14-9-10-3-5-11(6-4-10)12-2-1-7-13-8-12;;/h5-14,17-18,25,31H,15-16,19-20,32H2,1-4H3;2-14,16,18-20,28,32H,15,17,21H2,1H3;1-9H;1H4;1H3/b31-28+;14-11+;;;
InChIKeyQLFPYOYMYVCKGU-HFTGTNFISA-N
MW1245.56 g/mol
LogP14.43
Rot. Bonds16

About 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

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 (PubChem CID 160668135) has the molecular formula C73H80N8O9S and a molecular weight of 1245.56 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;methane;7-methoxy-6-phenylmethoxy-1-[(E)-2-(4-pyridin-3-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline;4-pyridin-3-ylbenzaldehyde.

Molecular Properties

Compound Nameazane;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
PubChem CID160668135
Molecular FormulaC73H80N8O9S
Molecular Weight1245.56 g/mol
Exact Mass1244.58
IUPAC Nameazane;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
SMILESC.COc1cc2c(cc1OCc1ccccc1)CCNC2/C=C/c1ccc(-c2cccnc2)cc1.N.O=Cc1ccc(-c2cccnc2)cc1.[H]/N=C(\N(N)c1ccccc1)S(=O)(=O)CC1c2cc(OC)c(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H36N4O6S.C30H28N2O2.C12H9NO.CH4.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;1-33-29-19-27-25(18-30(29)34-21-23-6-3-2-4-7-23)15-17-32-28(27)14-11-22-9-12-24(13-10-22)26-8-5-16-31-20-26;14-9-10-3-5-11(6-4-10)12-2-1-7-13-8-12;;/h5-14,17-18,25,31H,15-16,19-20,32H2,1-4H3;2-14,16,18-20,28,32H,15,17,21H2,1H3;1-9H;1H4;1H3/b31-28+;14-11+;;;
InChIKeyQLFPYOYMYVCKGU-HFTGTNFISA-N
XLogP14.43
TPSA243.59 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.56
LogP ≤ 514.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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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;methane;7-methoxy-6-phenylmethoxy-1-[(E)-2-(4-pyridin-3-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline;4-pyridin-3-ylbenzaldehyde?
The IUPAC name of 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) is 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.
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;methane;7-methoxy-6-phenylmethoxy-1-[(E)-2-(4-pyridin-3-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline;4-pyridin-3-ylbenzaldehyde?
The canonical SMILES for 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 is C.COc1cc2c(cc1OCc1ccccc1)CCNC2/C=C/c1ccc(-c2cccnc2)cc1.N.O=Cc1ccc(-c2cccnc2)cc1.[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;methane;7-methoxy-6-phenylmethoxy-1-[(E)-2-(4-pyridin-3-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline;4-pyridin-3-ylbenzaldehyde?
The InChIKey is QLFPYOYMYVCKGU-HFTGTNFISA-N. The full InChI is InChI=1S/C30H36N4O6S.C30H28N2O2.C12H9NO.CH4.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;1-33-29-19-27-25(18-30(29)34-21-23-6-3-2-4-7-23)15-17-32-28(27)14-11-22-9-12-24(13-10-22)26-8-5-16-31-20-26;14-9-10-3-5-11(6-4-10)12-2-1-7-13-8-12;;/h5-14,17-18,25,31H,15-16,19-20,32H2,1-4H3;2-14,16,18-20,28,32H,15,17,21H2,1H3;1-9H;1H4;1H3/b31-28+;14-11+;;;.
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;methane;7-methoxy-6-phenylmethoxy-1-[(E)-2-(4-pyridin-3-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline;4-pyridin-3-ylbenzaldehyde?
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 has a molecular weight of 1245.56 g/mol, XLogP of 14.43, 16 rotatable bonds, 4 hydrogen bond donors, and 15 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;methane;7-methoxy-6-phenylmethoxy-1-[(E)-2-(4-pyridin-3-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline;4-pyridin-3-ylbenzaldehyde is sourced from PubChem (CID 160668135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).