ethyl N-[(Z)-[(3aS,5aS,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-1,3-dioxo-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindol-6-ylidene]amino]carbamate

C22H27N3O6 — CID 16758587

IUPACethyl N-[(Z)-[(3aS,5aS,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-1,3-dioxo-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindol-6-ylidene]amino]carbamate
SMILESCCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3CC[C@H]12
InChIInChI=1S/C22H27N3O6/c1-2-31-22(30)24-23-15-10-16(26)19(27)17-13(15)8-9-14-18(17)21(29)25(20(14)28)11-12-6-4-3-5-7-12/h3-7,13-14,16-19,26-27H,2,8-11H2,1H3,(H,24,30)/b23-15-/t13-,14+,16-,17+,18-,19-/m1/s1
InChIKeyWAMWMJKOSAJPLA-XZSRICCRSA-N
MW429.47 g/mol
LogP1.04
Rot. Bonds4

About ethyl N-[(Z)-[(3aS,5aS,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-1,3-dioxo-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindol-6-ylidene]amino]carbamate

ethyl N-[(Z)-[(3aS,5aS,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-1,3-dioxo-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindol-6-ylidene]amino]carbamate (PubChem CID 16758587) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is ethyl N-[(Z)-[(3aS,5aS,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-1,3-dioxo-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindol-6-ylidene]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[(Z)-[(3aS,5aS,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-1,3-dioxo-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindol-6-ylidene]amino]carbamate
PubChem CID16758587
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Nameethyl N-[(Z)-[(3aS,5aS,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-1,3-dioxo-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindol-6-ylidene]amino]carbamate
SMILESCCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3CC[C@H]12
InChIInChI=1S/C22H27N3O6/c1-2-31-22(30)24-23-15-10-16(26)19(27)17-13(15)8-9-14-18(17)21(29)25(20(14)28)11-12-6-4-3-5-7-12/h3-7,13-14,16-19,26-27H,2,8-11H2,1H3,(H,24,30)/b23-15-/t13-,14+,16-,17+,18-,19-/m1/s1
InChIKeyWAMWMJKOSAJPLA-XZSRICCRSA-N
XLogP1.04
TPSA128.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl N-[(Z)-[(3aS,5aS,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-1,3-dioxo-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindol-6-ylidene]amino]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(Z)-[(3aS,5aS,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-1,3-dioxo-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindol-6-ylidene]amino]carbamate?
The IUPAC name of ethyl N-[(Z)-[(3aS,5aS,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-1,3-dioxo-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindol-6-ylidene]amino]carbamate (CID 16758587) is ethyl N-[(Z)-[(3aS,5aS,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-1,3-dioxo-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindol-6-ylidene]amino]carbamate.
What is the SMILES notation for ethyl N-[(Z)-[(3aS,5aS,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-1,3-dioxo-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindol-6-ylidene]amino]carbamate?
The canonical SMILES for ethyl N-[(Z)-[(3aS,5aS,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-1,3-dioxo-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindol-6-ylidene]amino]carbamate is CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3CC[C@H]12.
What is the InChIKey of ethyl N-[(Z)-[(3aS,5aS,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-1,3-dioxo-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindol-6-ylidene]amino]carbamate?
The InChIKey is WAMWMJKOSAJPLA-XZSRICCRSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-2-31-22(30)24-23-15-10-16(26)19(27)17-13(15)8-9-14-18(17)21(29)25(20(14)28)11-12-6-4-3-5-7-12/h3-7,13-14,16-19,26-27H,2,8-11H2,1H3,(H,24,30)/b23-15-/t13-,14+,16-,17+,18-,19-/m1/s1.
What are the key properties of ethyl N-[(Z)-[(3aS,5aS,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-1,3-dioxo-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindol-6-ylidene]amino]carbamate?
ethyl N-[(Z)-[(3aS,5aS,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-1,3-dioxo-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindol-6-ylidene]amino]carbamate has a molecular weight of 429.47 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(Z)-[(3aS,5aS,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-1,3-dioxo-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindol-6-ylidene]amino]carbamate is sourced from PubChem (CID 16758587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).