ethyl 2-[(1S,2R,4S,7S,8R)-2-[(E)-(dimethylhydrazinylidene)methyl]-6-[(4-methoxyphenyl)methyl]-11-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecan-7-yl]acetate

C34H46N6O6 — CID 172933244

IUPACethyl 2-[(1S,2R,4S,7S,8R)-2-[(E)-(dimethylhydrazinylidene)methyl]-6-[(4-methoxyphenyl)methyl]-11-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecan-7-yl]acetate
SMILESCCOC(=O)C[C@]12[C@@H]3CCN(c4ccc(NC(=O)OC(C)(C)C)cn4)[C@H]1[C@H](/C=N/N(C)C)C[C@@H]3C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C34H46N6O6/c1-8-45-29(41)18-34-27-15-16-39(28-14-11-24(20-35-28)37-32(43)46-33(2,3)4)30(34)23(19-36-38(5)6)17-26(27)31(42)40(34)21-22-9-12-25(44-7)13-10-22/h9-14,19-20,23,26-27,30H,8,15-18,21H2,1-7H3,(H,37,43)/b36-19+/t23-,26-,27+,30-,34-/m0/s1
InChIKeyROMUOUMMKZLBBM-QQJOPVIOSA-N
MW634.78 g/mol
LogP4.55
Rot. Bonds10

About ethyl 2-[(1S,2R,4S,7S,8R)-2-[(E)-(dimethylhydrazinylidene)methyl]-6-[(4-methoxyphenyl)methyl]-11-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecan-7-yl]acetate

ethyl 2-[(1S,2R,4S,7S,8R)-2-[(E)-(dimethylhydrazinylidene)methyl]-6-[(4-methoxyphenyl)methyl]-11-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecan-7-yl]acetate (PubChem CID 172933244) has the molecular formula C34H46N6O6 and a molecular weight of 634.78 g/mol. Its IUPAC name is ethyl 2-[(1S,2R,4S,7S,8R)-2-[(E)-(dimethylhydrazinylidene)methyl]-6-[(4-methoxyphenyl)methyl]-11-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecan-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2R,4S,7S,8R)-2-[(E)-(dimethylhydrazinylidene)methyl]-6-[(4-methoxyphenyl)methyl]-11-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecan-7-yl]acetate
PubChem CID172933244
Molecular FormulaC34H46N6O6
Molecular Weight634.78 g/mol
Exact Mass634.35
IUPAC Nameethyl 2-[(1S,2R,4S,7S,8R)-2-[(E)-(dimethylhydrazinylidene)methyl]-6-[(4-methoxyphenyl)methyl]-11-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecan-7-yl]acetate
SMILESCCOC(=O)C[C@]12[C@@H]3CCN(c4ccc(NC(=O)OC(C)(C)C)cn4)[C@H]1[C@H](/C=N/N(C)C)C[C@@H]3C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C34H46N6O6/c1-8-45-29(41)18-34-27-15-16-39(28-14-11-24(20-35-28)37-32(43)46-33(2,3)4)30(34)23(19-36-38(5)6)17-26(27)31(42)40(34)21-22-9-12-25(44-7)13-10-22/h9-14,19-20,23,26-27,30H,8,15-18,21H2,1-7H3,(H,37,43)/b36-19+/t23-,26-,27+,30-,34-/m0/s1
InChIKeyROMUOUMMKZLBBM-QQJOPVIOSA-N
XLogP4.55
TPSA125.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.78
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1S,2R,4S,7S,8R)-2-[(E)-(dimethylhydrazinylidene)methyl]-6-[(4-methoxyphenyl)methyl]-11-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecan-7-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2R,4S,7S,8R)-2-[(E)-(dimethylhydrazinylidene)methyl]-6-[(4-methoxyphenyl)methyl]-11-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecan-7-yl]acetate?
The IUPAC name of ethyl 2-[(1S,2R,4S,7S,8R)-2-[(E)-(dimethylhydrazinylidene)methyl]-6-[(4-methoxyphenyl)methyl]-11-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecan-7-yl]acetate (CID 172933244) is ethyl 2-[(1S,2R,4S,7S,8R)-2-[(E)-(dimethylhydrazinylidene)methyl]-6-[(4-methoxyphenyl)methyl]-11-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecan-7-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,2R,4S,7S,8R)-2-[(E)-(dimethylhydrazinylidene)methyl]-6-[(4-methoxyphenyl)methyl]-11-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecan-7-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,2R,4S,7S,8R)-2-[(E)-(dimethylhydrazinylidene)methyl]-6-[(4-methoxyphenyl)methyl]-11-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecan-7-yl]acetate is CCOC(=O)C[C@]12[C@@H]3CCN(c4ccc(NC(=O)OC(C)(C)C)cn4)[C@H]1[C@H](/C=N/N(C)C)C[C@@H]3C(=O)N2Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[(1S,2R,4S,7S,8R)-2-[(E)-(dimethylhydrazinylidene)methyl]-6-[(4-methoxyphenyl)methyl]-11-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecan-7-yl]acetate?
The InChIKey is ROMUOUMMKZLBBM-QQJOPVIOSA-N. The full InChI is InChI=1S/C34H46N6O6/c1-8-45-29(41)18-34-27-15-16-39(28-14-11-24(20-35-28)37-32(43)46-33(2,3)4)30(34)23(19-36-38(5)6)17-26(27)31(42)40(34)21-22-9-12-25(44-7)13-10-22/h9-14,19-20,23,26-27,30H,8,15-18,21H2,1-7H3,(H,37,43)/b36-19+/t23-,26-,27+,30-,34-/m0/s1.
What are the key properties of ethyl 2-[(1S,2R,4S,7S,8R)-2-[(E)-(dimethylhydrazinylidene)methyl]-6-[(4-methoxyphenyl)methyl]-11-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecan-7-yl]acetate?
ethyl 2-[(1S,2R,4S,7S,8R)-2-[(E)-(dimethylhydrazinylidene)methyl]-6-[(4-methoxyphenyl)methyl]-11-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecan-7-yl]acetate has a molecular weight of 634.78 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2R,4S,7S,8R)-2-[(E)-(dimethylhydrazinylidene)methyl]-6-[(4-methoxyphenyl)methyl]-11-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecan-7-yl]acetate is sourced from PubChem (CID 172933244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).