[1-[3-(2-formylprop-2-enyl)-4-methylphenoxy]-3-hydroxypropan-2-yl] 1,5-dimethyl-3-[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]-6-azabicyclo[3.2.1]octane-6-carboxylate

C47H66N2O10 — CID 146341758

IUPAC[1-[3-(2-formylprop-2-enyl)-4-methylphenoxy]-3-hydroxypropan-2-yl] 1,5-dimethyl-3-[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]-6-azabicyclo[3.2.1]octane-6-carboxylate
SMILESC=C(C=O)Cc1cc(OCC(CO)OC(=O)N2CC3(C)CC(NC(=O)OC(COC(=O)C(=C)C)COc4ccc(CCCCCCCCC)cc4)CC2(C)C3)ccc1C
InChIInChI=1S/C47H66N2O10/c1-8-9-10-11-12-13-14-15-36-17-20-39(21-18-36)55-29-42(30-57-43(52)33(2)3)58-44(53)48-38-24-46(6)31-47(7,25-38)49(32-46)45(54)59-41(27-51)28-56-40-19-16-35(5)37(23-40)22-34(4)26-50/h16-21,23,26,38,41-42,51H,2,4,8-15,22,24-25,27-32H2,1,3,5-7H3,(H,48,53)
InChIKeyZQCMJBYJXVOXRP-UHFFFAOYSA-N
MW819.05 g/mol
LogP8.39
Rot. Bonds24

About [1-[3-(2-formylprop-2-enyl)-4-methylphenoxy]-3-hydroxypropan-2-yl] 1,5-dimethyl-3-[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]-6-azabicyclo[3.2.1]octane-6-carboxylate

[1-[3-(2-formylprop-2-enyl)-4-methylphenoxy]-3-hydroxypropan-2-yl] 1,5-dimethyl-3-[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]-6-azabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 146341758) has the molecular formula C47H66N2O10 and a molecular weight of 819.05 g/mol. Its IUPAC name is [1-[3-(2-formylprop-2-enyl)-4-methylphenoxy]-3-hydroxypropan-2-yl] 1,5-dimethyl-3-[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]-6-azabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Name[1-[3-(2-formylprop-2-enyl)-4-methylphenoxy]-3-hydroxypropan-2-yl] 1,5-dimethyl-3-[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]-6-azabicyclo[3.2.1]octane-6-carboxylate
PubChem CID146341758
Molecular FormulaC47H66N2O10
Molecular Weight819.05 g/mol
Exact Mass818.47
IUPAC Name[1-[3-(2-formylprop-2-enyl)-4-methylphenoxy]-3-hydroxypropan-2-yl] 1,5-dimethyl-3-[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]-6-azabicyclo[3.2.1]octane-6-carboxylate
SMILESC=C(C=O)Cc1cc(OCC(CO)OC(=O)N2CC3(C)CC(NC(=O)OC(COC(=O)C(=C)C)COc4ccc(CCCCCCCCC)cc4)CC2(C)C3)ccc1C
InChIInChI=1S/C47H66N2O10/c1-8-9-10-11-12-13-14-15-36-17-20-39(21-18-36)55-29-42(30-57-43(52)33(2)3)58-44(53)48-38-24-46(6)31-47(7,25-38)49(32-46)45(54)59-41(27-51)28-56-40-19-16-35(5)37(23-40)22-34(4)26-50/h16-21,23,26,38,41-42,51H,2,4,8-15,22,24-25,27-32H2,1,3,5-7H3,(H,48,53)
InChIKeyZQCMJBYJXVOXRP-UHFFFAOYSA-N
XLogP8.39
TPSA149.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.05
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-[3-(2-formylprop-2-enyl)-4-methylphenoxy]-3-hydroxypropan-2-yl] 1,5-dimethyl-3-[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]-6-azabicyclo[3.2.1]octane-6-carboxylate with MolForge

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Related Compounds

[2-[[(2R,6S)-6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]-3-(4-nonylphenoxy)propyl] 2-methylprop-2-enoate
CID 146341792
2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]phenyl]propyl] 2-methylprop-2-enoate
CID 145411822
[3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139601199
1,3-bis(4-propylphenoxy)propan-2-yl 2-methylprop-2-enoate
CID 134322515
[2-(4-formylcyclohexyl)-3-hydroxypropyl] 2-methylprop-2-enoate;1-methoxy-4-pentylbenzene
CID 142281577
[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 142281764
[2-[3-methyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245227
2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 100958381
[3-hydroxy-2-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 145412043
[3-[4-[2-(4-pentylphenyl)ethynyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 122417131
[2-[[4-methyl-3-[[1-(2-methylprop-2-enoyloxy)-3-phenoxypropan-2-yl]oxycarbonylamino]phenyl]carbamoyloxy]-3-phenoxypropyl] 2-methylprop-2-enoate
CID 89215935
5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal;[3-hydroxy-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-methylprop-2-enoate
CID 145411857

Frequently Asked Questions

What is the IUPAC name of [1-[3-(2-formylprop-2-enyl)-4-methylphenoxy]-3-hydroxypropan-2-yl] 1,5-dimethyl-3-[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]-6-azabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of [1-[3-(2-formylprop-2-enyl)-4-methylphenoxy]-3-hydroxypropan-2-yl] 1,5-dimethyl-3-[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]-6-azabicyclo[3.2.1]octane-6-carboxylate (CID 146341758) is [1-[3-(2-formylprop-2-enyl)-4-methylphenoxy]-3-hydroxypropan-2-yl] 1,5-dimethyl-3-[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]-6-azabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for [1-[3-(2-formylprop-2-enyl)-4-methylphenoxy]-3-hydroxypropan-2-yl] 1,5-dimethyl-3-[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]-6-azabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for [1-[3-(2-formylprop-2-enyl)-4-methylphenoxy]-3-hydroxypropan-2-yl] 1,5-dimethyl-3-[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]-6-azabicyclo[3.2.1]octane-6-carboxylate is C=C(C=O)Cc1cc(OCC(CO)OC(=O)N2CC3(C)CC(NC(=O)OC(COC(=O)C(=C)C)COc4ccc(CCCCCCCCC)cc4)CC2(C)C3)ccc1C.
What is the InChIKey of [1-[3-(2-formylprop-2-enyl)-4-methylphenoxy]-3-hydroxypropan-2-yl] 1,5-dimethyl-3-[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]-6-azabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is ZQCMJBYJXVOXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H66N2O10/c1-8-9-10-11-12-13-14-15-36-17-20-39(21-18-36)55-29-42(30-57-43(52)33(2)3)58-44(53)48-38-24-46(6)31-47(7,25-38)49(32-46)45(54)59-41(27-51)28-56-40-19-16-35(5)37(23-40)22-34(4)26-50/h16-21,23,26,38,41-42,51H,2,4,8-15,22,24-25,27-32H2,1,3,5-7H3,(H,48,53).
What are the key properties of [1-[3-(2-formylprop-2-enyl)-4-methylphenoxy]-3-hydroxypropan-2-yl] 1,5-dimethyl-3-[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]-6-azabicyclo[3.2.1]octane-6-carboxylate?
[1-[3-(2-formylprop-2-enyl)-4-methylphenoxy]-3-hydroxypropan-2-yl] 1,5-dimethyl-3-[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]-6-azabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 819.05 g/mol, XLogP of 8.39, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2-formylprop-2-enyl)-4-methylphenoxy]-3-hydroxypropan-2-yl] 1,5-dimethyl-3-[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]-6-azabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 146341758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).